GENERAL INFO

Title: B3biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88232
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: -1305.16816822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 2.7080 0.6359 3.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7438 -133.3965 -62.2731 7.3129 14.6772 2.9003

JOB |

Energies

Energy Value Units
SCF Done: -1305.16816822 Eh
Zero-point correction 0.354178 Eh
Thermal correction to Energy 0.376826 Eh
Thermal correction to Enthalpy 0.377771 Eh
Thermal correction to Gibbs Free Energy 0.301017 Eh
Sum of electronic and zero-point Energies -1304.813990 Eh
Sum of electronic and thermal Energies -1304.791342 Eh
Sum of electronic and thermal Enthalpies -1304.790398 Eh
Sum of electronic and thermal Free Energies -1304.867152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 2.7081 0.6359 3.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7438 -133.3965 -62.2732 7.3129 14.6772 2.9003

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