GENERAL INFO

Title: E-F4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60644
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26AuNO3PS
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: -1819.03895469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9331 9.0429 -0.4231 9.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2379 -62.4142 -160.1676 -2.7532 0.8581 -9.8346

JOB |

Energies

Energy Value Units
SCF Done: -1819.03895469 Eh
Zero-point correction 0.409805 Eh
Thermal correction to Energy 0.437736 Eh
Thermal correction to Enthalpy 0.438681 Eh
Thermal correction to Gibbs Free Energy 0.347708 Eh
Sum of electronic and zero-point Energies -1818.629149 Eh
Sum of electronic and thermal Energies -1818.601218 Eh
Sum of electronic and thermal Enthalpies -1818.600274 Eh
Sum of electronic and thermal Free Energies -1818.691247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9331 9.0429 -0.4231 9.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2379 -62.4142 -160.1676 -2.7533 0.8581 -9.8346

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