GENERAL INFO

Title: TSH1-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64697
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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

JOB |

Energies

Energy Value Units
SCF Done: -1139.95194597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0924 0.0746 -1.1935 1.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1647 -72.1507 -128.2843 6.6546 0.7311 2.2056

JOB |

Energies

Energy Value Units
SCF Done: -1139.95961130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3677 2.6611 -2.2247 3.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9812 -60.2209 -124.1967 10.8252 -1.3345 -7.1004

JOB |

Energies

Energy Value Units
SCF Done: -1139.95961130 Eh
Zero-point correction 0.363061 Eh
Thermal correction to Energy 0.387101 Eh
Thermal correction to Enthalpy 0.388045 Eh
Thermal correction to Gibbs Free Energy 0.306965 Eh
Sum of electronic and zero-point Energies -1139.596550 Eh
Sum of electronic and thermal Energies -1139.572511 Eh
Sum of electronic and thermal Enthalpies -1139.571567 Eh
Sum of electronic and thermal Free Energies -1139.652646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3677 2.6611 -2.2247 3.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9811 -60.2209 -124.1967 10.8253 -1.3345 -7.1004

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