GENERAL INFO

Title: E2_SM6b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88187
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H23AuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1062.46045668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1311 2.1712 6.7795 9.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7900 -111.9498 -85.6321 2.1322 5.9619 -5.3867

JOB |

Energies

Energy Value Units
SCF Done: -1062.46045668 Eh
Zero-point correction 0.341916 Eh
Thermal correction to Energy 0.363078 Eh
Thermal correction to Enthalpy 0.364022 Eh
Thermal correction to Gibbs Free Energy 0.290530 Eh
Sum of electronic and zero-point Energies -1062.118540 Eh
Sum of electronic and thermal Energies -1062.097379 Eh
Sum of electronic and thermal Enthalpies -1062.096434 Eh
Sum of electronic and thermal Free Energies -1062.169927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1311 2.1712 6.7795 9.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7900 -111.9498 -85.6321 2.1322 5.9618 -5.3867

Report data Creative Commons License
This HTML file Creative Commons License