GENERAL INFO

Title: B3a_alt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88235
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: -1305.17832467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4839 -4.1565 1.0784 4.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3191 -138.7778 -71.1963 -5.8094 -7.2340 -20.7383

JOB |

Energies

Energy Value Units
SCF Done: -1305.17832467 Eh
Zero-point correction 0.353764 Eh
Thermal correction to Energy 0.376511 Eh
Thermal correction to Enthalpy 0.377456 Eh
Thermal correction to Gibbs Free Energy 0.299176 Eh
Sum of electronic and zero-point Energies -1304.824561 Eh
Sum of electronic and thermal Energies -1304.801813 Eh
Sum of electronic and thermal Enthalpies -1304.800869 Eh
Sum of electronic and thermal Free Energies -1304.879149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4839 -4.1565 1.0784 4.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3192 -138.7778 -71.1964 -5.8094 -7.2340 -20.7383

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