GENERAL INFO

Title: Q1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64747
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
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: -1139.98283685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 0.6246 -2.3709 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6808 -116.0746 -96.9857 -0.9832 -2.0655 -4.4234

JOB |

Energies

Energy Value Units
SCF Done: -1139.98283685 Eh
Zero-point correction 0.363050 Eh
Thermal correction to Energy 0.387680 Eh
Thermal correction to Enthalpy 0.388624 Eh
Thermal correction to Gibbs Free Energy 0.306657 Eh
Sum of electronic and zero-point Energies -1139.619787 Eh
Sum of electronic and thermal Energies -1139.595157 Eh
Sum of electronic and thermal Enthalpies -1139.594213 Eh
Sum of electronic and thermal Free Energies -1139.676179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9037 0.6246 -2.3709 2.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6808 -116.0746 -96.9857 -0.9832 -2.0655 -4.4234

Report data Creative Commons License
This HTML file Creative Commons License