GENERAL INFO

Title: B2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88246
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: -1305.17672419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3062 -8.5598 -6.2370 11.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5688 -123.3179 -105.4811 -6.9788 -29.9472 -7.6213

JOB |

Energies

Energy Value Units
SCF Done: -1305.17672419 Eh
Zero-point correction 0.352983 Eh
Thermal correction to Energy 0.376425 Eh
Thermal correction to Enthalpy 0.377370 Eh
Thermal correction to Gibbs Free Energy 0.298801 Eh
Sum of electronic and zero-point Energies -1304.823741 Eh
Sum of electronic and thermal Energies -1304.800299 Eh
Sum of electronic and thermal Enthalpies -1304.799355 Eh
Sum of electronic and thermal Free Energies -1304.877923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3062 -8.5598 -6.2370 11.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5688 -123.3179 -105.4811 -6.9788 -29.9472 -7.6213

Report data Creative Commons License
This HTML file Creative Commons License