GENERAL INFO

Title: E2_SM14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88192
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C8H21AuO2P
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: -944.932241678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5243 -3.0425 7.9831 8.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7156 -94.2615 7.3532 -2.3180 0.1353 -6.4409

JOB |

Energies

Energy Value Units
SCF Done: -944.932241678 Eh
Zero-point correction 0.284768 Eh
Thermal correction to Energy 0.304809 Eh
Thermal correction to Enthalpy 0.305753 Eh
Thermal correction to Gibbs Free Energy 0.233235 Eh
Sum of electronic and zero-point Energies -944.647473 Eh
Sum of electronic and thermal Energies -944.627433 Eh
Sum of electronic and thermal Enthalpies -944.626489 Eh
Sum of electronic and thermal Free Energies -944.699006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5243 -3.0425 7.9831 8.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7156 -94.2615 7.3532 -2.3180 0.1353 -6.4408

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