GENERAL INFO

Title: B7bisoOAc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88226
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuNO2P
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: 0 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: -1345.25542044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6201 -0.7389 -10.0918 10.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9018 -157.3145 -121.9924 4.0516 5.7247 -10.9621

JOB |

Energies

Energy Value Units
SCF Done: -1345.25542044 Eh
Zero-point correction 0.387954 Eh
Thermal correction to Energy 0.414658 Eh
Thermal correction to Enthalpy 0.415603 Eh
Thermal correction to Gibbs Free Energy 0.326019 Eh
Sum of electronic and zero-point Energies -1344.867467 Eh
Sum of electronic and thermal Energies -1344.840762 Eh
Sum of electronic and thermal Enthalpies -1344.839818 Eh
Sum of electronic and thermal Free Energies -1344.929401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6201 -0.7389 -10.0918 10.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9017 -157.3145 -121.9923 4.0516 5.7246 -10.9621

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