GENERAL INFO

Title: preTSE5N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88096
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H21AuNO4P
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: -1302.81201703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3057 -3.6775 -10.5600 11.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6512 -137.5196 -99.8857 8.2495 -22.3751 -6.8554

JOB |

Energies

Energy Value Units
SCF Done: -1302.81201703 Eh
Zero-point correction 0.326350 Eh
Thermal correction to Energy 0.349414 Eh
Thermal correction to Enthalpy 0.350358 Eh
Thermal correction to Gibbs Free Energy 0.271175 Eh
Sum of electronic and zero-point Energies -1302.485667 Eh
Sum of electronic and thermal Energies -1302.462603 Eh
Sum of electronic and thermal Enthalpies -1302.461659 Eh
Sum of electronic and thermal Free Energies -1302.540842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3057 -3.6775 -10.5599 11.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6513 -137.5196 -99.8857 8.2496 -22.3751 -6.8555

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