GENERAL INFO

Title: TSF1-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64702
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H23AuP
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: -1100.64147018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1733 1.3785 0.3482 1.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1171 -54.2535 -124.0492 3.1658 0.7770 7.1826

JOB |

Energies

Energy Value Units
SCF Done: -1100.64156769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1319 1.3906 0.3284 1.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0916 -54.9471 -123.8415 3.2817 0.8154 6.8115

JOB |

Energies

Energy Value Units
SCF Done: -1100.64156769 Eh
Zero-point correction 0.335642 Eh
Thermal correction to Energy 0.358093 Eh
Thermal correction to Enthalpy 0.359037 Eh
Thermal correction to Gibbs Free Energy 0.281025 Eh
Sum of electronic and zero-point Energies -1100.305926 Eh
Sum of electronic and thermal Energies -1100.283475 Eh
Sum of electronic and thermal Enthalpies -1100.282531 Eh
Sum of electronic and thermal Free Energies -1100.360543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1319 1.3906 0.3284 1.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0916 -54.9471 -123.8415 3.2817 0.8153 6.8115

Report data Creative Commons License
This HTML file Creative Commons License