GENERAL INFO

Title: B2b_rs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88236
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
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: -1305.18246996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4529 -8.4889 -7.5378 13.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1165 -123.8125 -90.4963 9.7130 -3.1694 2.2329

JOB |

Energies

Energy Value Units
SCF Done: -1305.18246996 Eh
Zero-point correction 0.353971 Eh
Thermal correction to Energy 0.377223 Eh
Thermal correction to Enthalpy 0.378167 Eh
Thermal correction to Gibbs Free Energy 0.299967 Eh
Sum of electronic and zero-point Energies -1304.828498 Eh
Sum of electronic and thermal Energies -1304.805247 Eh
Sum of electronic and thermal Enthalpies -1304.804303 Eh
Sum of electronic and thermal Free Energies -1304.882503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4529 -8.4889 -7.5378 13.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1164 -123.8125 -90.4962 9.7130 -3.1694 2.2329

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