GENERAL INFO

Title: B1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88248
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C7H14AuNO2P
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: -957.431849883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1794 -6.4671 -0.0885 7.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
7.1839 -86.0567 -90.7963 10.3939 0.3019 -0.1286

JOB |

Energies

Energy Value Units
SCF Done: -957.431849883 Eh
Zero-point correction 0.209155 Eh
Thermal correction to Energy 0.225130 Eh
Thermal correction to Enthalpy 0.226074 Eh
Thermal correction to Gibbs Free Energy 0.162524 Eh
Sum of electronic and zero-point Energies -957.222695 Eh
Sum of electronic and thermal Energies -957.206720 Eh
Sum of electronic and thermal Enthalpies -957.205776 Eh
Sum of electronic and thermal Free Energies -957.269326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1794 -6.4671 -0.0885 7.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
7.1839 -86.0567 -90.7963 10.3939 0.3019 -0.1286

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