GENERAL INFO

Title: -
Program: Gaussian 09 EM64L-G09RevD.01
Formula: C16H22BN8O4Ag
Calculation type: Geometry optimization TS
Method(s): RB97D - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent MethylEthanoate
Eps= 6.861500
Eps(inf)= 1.853410

JOB |

Energies

Energy Value Units
SCF Done: -1533.09788974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5387 2.2164 0.6237 2.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1547 -167.7006 -179.5637 13.5594 -3.2231 0.1791

JOB |

Energies

Energy Value Units
SCF Done: -1533.09788974 Eh
Zero-point correction 0.383252 Eh
Thermal correction to Energy 0.415929 Eh
Thermal correction to Enthalpy 0.416873 Eh
Thermal correction to Gibbs Free Energy 0.314736 Eh
Sum of electronic and zero-point Energies -1532.714638 Eh
Sum of electronic and thermal Energies -1532.681961 Eh
Sum of electronic and thermal Enthalpies -1532.681016 Eh
Sum of electronic and thermal Free Energies -1532.783154 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5386 2.2164 0.6237 2.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1548 -167.7006 -179.5637 13.5594 -3.2231 0.1791

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