GENERAL INFO

Title: Sample title
Program: ADF 2009
Author: Test author
Formula: C 16 H 31 B 2 O 6
Calculation type: TS (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 -1
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 0.15
System 0.04
Ellapsed 0.27

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 0.20
System 0.04
Ellapsed 0.33

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 0.22
System 0.04
Ellapsed 0.36

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 0.22
System 0.04
Ellapsed 0.36

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -222.5606 eV
Kinetic Energy 276.6689 eV
Coulomb (Steric+OrbInt) Energy -77.7184 eV
XC Energy -288.1060 eV
Total Bonding Energy -311.7162 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000332819121
Orthogonalized Fragments: 0.00155406660794
SCF: 0.00077237069780

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 1.98807921
quad-xy -25.98907960
quad-xz -0.47268547
quad-yy -22.10082220
quad-yz 1.39269536
quad-zz 20.11274299

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 12.186723 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.377 34.766 96.286 174.429
Internal Energy (kcal.mol-1): 0.889 0.889 296.676 298.453
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 102.871 108.832

Timing

Factor
Cpu 35940.21
System 1001.07
Ellapsed 36998.01

Input file