GENERAL INFO

Title: M7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64795
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: -908.918637769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8398 -3.5518 7.9080 8.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6116 -91.8402 -1.9530 -0.3565 -1.1814 -8.6674

JOB |

Energies

Energy Value Units
SCF Done: -908.918637769 Eh
Zero-point correction 0.285719 Eh
Thermal correction to Energy 0.304634 Eh
Thermal correction to Enthalpy 0.305578 Eh
Thermal correction to Gibbs Free Energy 0.235861 Eh
Sum of electronic and zero-point Energies -908.632918 Eh
Sum of electronic and thermal Energies -908.614004 Eh
Sum of electronic and thermal Enthalpies -908.613059 Eh
Sum of electronic and thermal Free Energies -908.682777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8398 -3.5518 7.9080 8.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6116 -91.8401 -1.9530 -0.3565 -1.1814 -8.6674

Report data Creative Commons License
This HTML file Creative Commons License