GENERAL INFO

Title: E2_SM5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88188
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: -1023.12519759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0015 -1.0380 8.5509 9.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2393 -106.7700 -7.0714 0.2024 4.6814 3.9807

JOB |

Energies

Energy Value Units
SCF Done: -1023.12519759 Eh
Zero-point correction 0.313126 Eh
Thermal correction to Energy 0.333055 Eh
Thermal correction to Enthalpy 0.333999 Eh
Thermal correction to Gibbs Free Energy 0.260775 Eh
Sum of electronic and zero-point Energies -1022.812072 Eh
Sum of electronic and thermal Energies -1022.792142 Eh
Sum of electronic and thermal Enthalpies -1022.791198 Eh
Sum of electronic and thermal Free Energies -1022.864423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0015 -1.0379 8.5509 9.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2393 -106.7699 -7.0713 0.2024 4.6813 3.9807

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