GENERAL INFO

Title: E2biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88198
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
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: -1074.11985907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6226 -1.6574 7.5950 10.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6361 -102.3192 -10.9989 -0.1559 -27.3135 1.5506

JOB |

Energies

Energy Value Units
SCF Done: -1074.11985907 Eh
Zero-point correction 0.271546 Eh
Thermal correction to Energy 0.290720 Eh
Thermal correction to Enthalpy 0.291664 Eh
Thermal correction to Gibbs Free Energy 0.221737 Eh
Sum of electronic and zero-point Energies -1073.848313 Eh
Sum of electronic and thermal Energies -1073.829139 Eh
Sum of electronic and thermal Enthalpies -1073.828195 Eh
Sum of electronic and thermal Free Energies -1073.898122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6226 -1.6574 7.5950 10.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6361 -102.3191 -10.9988 -0.1559 -27.3134 1.5507

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