GENERAL INFO

Title: B2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88241
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: -1305.17907803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1460 -6.4644 4.5526 10.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6034 -133.1272 -63.3863 -6.1776 32.6799 -17.7996

JOB |

Energies

Energy Value Units
SCF Done: -1305.17907803 Eh
Zero-point correction 0.352195 Eh
Thermal correction to Energy 0.376206 Eh
Thermal correction to Enthalpy 0.377150 Eh
Thermal correction to Gibbs Free Energy 0.295128 Eh
Sum of electronic and zero-point Energies -1304.826883 Eh
Sum of electronic and thermal Energies -1304.802872 Eh
Sum of electronic and thermal Enthalpies -1304.801928 Eh
Sum of electronic and thermal Free Energies -1304.883950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1461 -6.4644 4.5526 10.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6034 -133.1272 -63.3863 -6.1775 32.6800 -17.7996

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