GENERAL INFO

Title: M4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64796
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: -908.930579366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7023 0.8139 -0.4827 1.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7302 -91.1072 -40.7422 -0.0566 -4.1643 7.5292

JOB |

Energies

Energy Value Units
SCF Done: -908.930579366 Eh
Zero-point correction 0.287601 Eh
Thermal correction to Energy 0.305547 Eh
Thermal correction to Enthalpy 0.306491 Eh
Thermal correction to Gibbs Free Energy 0.239970 Eh
Sum of electronic and zero-point Energies -908.642979 Eh
Sum of electronic and thermal Energies -908.625033 Eh
Sum of electronic and thermal Enthalpies -908.624088 Eh
Sum of electronic and thermal Free Energies -908.690609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7023 0.8139 -0.4827 1.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7302 -91.1072 -40.7421 -0.0566 -4.1643 7.5292

Report data Creative Commons License
This HTML file Creative Commons License