GENERAL INFO

Title: D8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67345
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -1139.93143413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1911 -0.3852 -0.1540 0.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8185 -108.8072 -136.3008 -5.0877 -0.9311 0.4408

JOB |

Energies

Energy Value Units
SCF Done: -1139.93143413 Eh
Zero-point correction 0.377287 Eh
Thermal correction to Energy 0.400313 Eh
Thermal correction to Enthalpy 0.401258 Eh
Thermal correction to Gibbs Free Energy 0.323599 Eh
Sum of electronic and zero-point Energies -1139.554147 Eh
Sum of electronic and thermal Energies -1139.531121 Eh
Sum of electronic and thermal Enthalpies -1139.530177 Eh
Sum of electronic and thermal Free Energies -1139.607835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1911 -0.3852 -0.1540 0.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8185 -108.8072 -136.3008 -5.0878 -0.9311 0.4408

Report data Creative Commons License
This HTML file Creative Commons License