GENERAL INFO

Title: F3diso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88146
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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: -1090.09959515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4799 -1.1458 -12.5118 12.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2787 -102.8285 -102.5182 -4.0932 4.1912 -8.2420

JOB |

Energies

Energy Value Units
SCF Done: -1090.09959515 Eh
Zero-point correction 0.259929 Eh
Thermal correction to Energy 0.277843 Eh
Thermal correction to Enthalpy 0.278788 Eh
Thermal correction to Gibbs Free Energy 0.212814 Eh
Sum of electronic and zero-point Energies -1089.839667 Eh
Sum of electronic and thermal Energies -1089.821752 Eh
Sum of electronic and thermal Enthalpies -1089.820808 Eh
Sum of electronic and thermal Free Energies -1089.886781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4799 -1.1458 -12.5118 12.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2787 -102.8285 -102.5182 -4.0932 4.1912 -8.2420

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