GENERAL INFO

Title: TSB11biso_reprot
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87705
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

Frozen section

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: -1345.25477048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9278 6.7181 -1.3890 7.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9392 -131.9063 -167.7256 -7.2435 3.9363 13.5731

JOB |

Energies

Energy Value Units
SCF Done: -1345.25464488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3246 6.9934 -2.1113 8.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4665 -131.5566 -168.6485 -8.2182 4.4025 13.9524

JOB |

Energies

Energy Value Units
SCF Done: -1345.25464488 Eh
Zero-point correction 0.383302 Eh
Thermal correction to Energy 0.409640 Eh
Thermal correction to Enthalpy 0.410584 Eh
Thermal correction to Gibbs Free Energy 0.323996 Eh
Sum of electronic and zero-point Energies -1344.871343 Eh
Sum of electronic and thermal Energies -1344.845005 Eh
Sum of electronic and thermal Enthalpies -1344.844060 Eh
Sum of electronic and thermal Free Energies -1344.930648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3246 6.9934 -2.1113 8.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4665 -131.5566 -168.6485 -8.2182 4.4025 13.9524

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