GENERAL INFO

Title: B10biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88253
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: -1345.29180723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7503 5.4474 4.3850 7.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8544 -133.3428 -148.3115 9.2797 0.7580 7.5010

JOB |

Energies

Energy Value Units
SCF Done: -1345.29180723 Eh
Zero-point correction 0.388507 Eh
Thermal correction to Energy 0.415514 Eh
Thermal correction to Enthalpy 0.416458 Eh
Thermal correction to Gibbs Free Energy 0.328225 Eh
Sum of electronic and zero-point Energies -1344.903301 Eh
Sum of electronic and thermal Energies -1344.876293 Eh
Sum of electronic and thermal Enthalpies -1344.875349 Eh
Sum of electronic and thermal Free Energies -1344.963582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7503 5.4474 4.3850 7.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8544 -133.3428 -148.3115 9.2797 0.7580 7.5010

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