GENERAL INFO

Title: E2_SM7b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88185
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H21AuP
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: -870.714533233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5757 0.3636 -1.0734 4.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3705 -92.3772 -68.3024 0.8146 0.1707 -6.1097

JOB |

Energies

Energy Value Units
SCF Done: -870.714533233 Eh
Zero-point correction 0.288141 Eh
Thermal correction to Energy 0.305911 Eh
Thermal correction to Enthalpy 0.306855 Eh
Thermal correction to Gibbs Free Energy 0.241981 Eh
Sum of electronic and zero-point Energies -870.426392 Eh
Sum of electronic and thermal Energies -870.408623 Eh
Sum of electronic and thermal Enthalpies -870.407678 Eh
Sum of electronic and thermal Free Energies -870.472553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5757 0.3636 -1.0734 4.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3705 -92.3772 -68.3024 0.8146 0.1707 -6.1097

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