GENERAL INFO

Title: E10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88207
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuNO2P
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: -1114.22100274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1918 6.0974 4.5683 7.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0814 -101.4818 -115.7420 -1.0593 2.7887 -3.3019

JOB |

Energies

Energy Value Units
SCF Done: -1114.22100274 Eh
Zero-point correction 0.307253 Eh
Thermal correction to Energy 0.329502 Eh
Thermal correction to Enthalpy 0.330446 Eh
Thermal correction to Gibbs Free Energy 0.253113 Eh
Sum of electronic and zero-point Energies -1113.913750 Eh
Sum of electronic and thermal Energies -1113.891501 Eh
Sum of electronic and thermal Enthalpies -1113.890557 Eh
Sum of electronic and thermal Free Energies -1113.967889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1918 6.0974 4.5683 7.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0814 -101.4818 -115.7420 -1.0593 2.7887 -3.3019

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