GENERAL INFO

Title: Sample title
Program: ADF 2009
Author: Test author
Formula: C 12 H 24 B 2 O 4
Calculation type: Single point Minimum (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates

MOLECULAR INFO

Charge 0
Multiplicity 1

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.10
System 0.04
Ellapsed 0.24

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.15
System 0.05
Ellapsed 0.31

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.16
System 0.05
Ellapsed 0.30

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.17
System 0.04
Ellapsed 0.31

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -170.0362 eV
Kinetic Energy 211.7441 eV
Coulomb (Steric+OrbInt) Energy -63.9308 eV
XC Energy -215.4115 eV
Total Bonding Energy -237.6344 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000236448511
Orthogonalized Fragments: 0.00111021436399
SCF: 0.00055869335215

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 18.57572708
quad-xy 0.00076089
quad-xz 0.00368245
quad-yy -4.37337907
quad-yz 0.00039244
quad-zz -14.20234801

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 9.523536 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.499 33.487 67.316 143.301
Internal Energy (kcal.mol-1): 0.889 0.889 230.664 232.441
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 75.305 81.267

Timing

Factor
Cpu 16461.60
System 729.54
Ellapsed 17247.67

Input file