GENERAL INFO

Title: D1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64888
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -908.915004360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8383 0.6812 3.9280 4.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5735 -86.7212 -70.6519 -0.5430 -0.3001 13.4286

JOB |

Energies

Energy Value Units
SCF Done: -908.915004360 Eh
Zero-point correction 0.284822 Eh
Thermal correction to Energy 0.304430 Eh
Thermal correction to Enthalpy 0.305374 Eh
Thermal correction to Gibbs Free Energy 0.235990 Eh
Sum of electronic and zero-point Energies -908.630182 Eh
Sum of electronic and thermal Energies -908.610574 Eh
Sum of electronic and thermal Enthalpies -908.609630 Eh
Sum of electronic and thermal Free Energies -908.679014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8383 0.6812 3.9280 4.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5735 -86.7212 -70.6519 -0.5431 -0.3001 13.4286

Report data Creative Commons License
This HTML file Creative Commons License