GENERAL INFO

Title: B2biso_rs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88238
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1305.18149662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6611 -5.5725 -3.0456 10.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9198 -139.3857 -86.0508 -12.8467 7.3201 -4.5837

JOB |

Energies

Energy Value Units
SCF Done: -1305.18149662 Eh
Zero-point correction 0.352966 Eh
Thermal correction to Energy 0.376717 Eh
Thermal correction to Enthalpy 0.377661 Eh
Thermal correction to Gibbs Free Energy 0.297239 Eh
Sum of electronic and zero-point Energies -1304.828530 Eh
Sum of electronic and thermal Energies -1304.804780 Eh
Sum of electronic and thermal Enthalpies -1304.803836 Eh
Sum of electronic and thermal Free Energies -1304.884258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6612 -5.5725 -3.0456 10.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9198 -139.3857 -86.0507 -12.8467 7.3201 -4.5837

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