GENERAL INFO

Title: TSD2b-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67142
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
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

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

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Energies

Energy Value Units
SCF Done: -1139.87139281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6801 6.0974 -0.2559 9.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2811 -110.6441 -134.2910 21.1071 -0.2518 -0.2032

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Energies

Energy Value Units
SCF Done: -1139.87139176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7317 6.1455 -0.2523 9.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9941 -110.5860 -134.2905 21.3387 -0.2815 -0.2183

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Energies

Energy Value Units
SCF Done: -1139.87139176 Eh
Zero-point correction 0.372491 Eh
Thermal correction to Energy 0.395386 Eh
Thermal correction to Enthalpy 0.396331 Eh
Thermal correction to Gibbs Free Energy 0.318644 Eh
Sum of electronic and zero-point Energies -1139.498901 Eh
Sum of electronic and thermal Energies -1139.476005 Eh
Sum of electronic and thermal Enthalpies -1139.475061 Eh
Sum of electronic and thermal Free Energies -1139.552748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7317 6.1455 -0.2523 9.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9941 -110.5860 -134.2905 21.3387 -0.2815 -0.2183

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