GENERAL INFO

Title: E2_SM5b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88189
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H21AuP
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: -1023.14031156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5893 0.8865 0.4715 4.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6438 -109.2585 -92.6608 -0.7157 3.2916 -5.0342

JOB |

Energies

Energy Value Units
SCF Done: -1023.14031156 Eh
Zero-point correction 0.314068 Eh
Thermal correction to Energy 0.333472 Eh
Thermal correction to Enthalpy 0.334416 Eh
Thermal correction to Gibbs Free Energy 0.264979 Eh
Sum of electronic and zero-point Energies -1022.826243 Eh
Sum of electronic and thermal Energies -1022.806840 Eh
Sum of electronic and thermal Enthalpies -1022.805895 Eh
Sum of electronic and thermal Free Energies -1022.875333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5893 0.8865 0.4715 4.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6438 -109.2585 -92.6608 -0.7157 3.2915 -5.0342

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