GENERAL INFO

Title: E2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88203
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: -1074.12050713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4903 -7.5218 -1.2863 9.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9974 -110.1997 -66.1184 -11.0150 2.2400 -14.4494

JOB |

Energies

Energy Value Units
SCF Done: -1074.12050713 Eh
Zero-point correction 0.271801 Eh
Thermal correction to Energy 0.290612 Eh
Thermal correction to Enthalpy 0.291556 Eh
Thermal correction to Gibbs Free Energy 0.223550 Eh
Sum of electronic and zero-point Energies -1073.848706 Eh
Sum of electronic and thermal Energies -1073.829896 Eh
Sum of electronic and thermal Enthalpies -1073.828951 Eh
Sum of electronic and thermal Free Energies -1073.896958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4903 -7.5218 -1.2863 9.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9974 -110.1997 -66.1185 -11.0150 2.2400 -14.4494

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