GENERAL INFO

Title: TS2_SM14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87737
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H25AuO2P
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

JOB |

Energies

Energy Value Units
SCF Done: -1175.99330676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2717 0.5113 -0.8405 1.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0950 -118.0772 -43.3691 -2.9550 2.8979 1.6438

JOB |

Energies

Energy Value Units
SCF Done: -1175.99204713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1810 -1.0129 2.4980 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1602 -116.6371 -34.8867 -4.2964 4.2354 -2.5866

JOB |

Energies

Energy Value Units
SCF Done: -1175.99204713 Eh
Zero-point correction 0.363994 Eh
Thermal correction to Energy 0.389296 Eh
Thermal correction to Enthalpy 0.390240 Eh
Thermal correction to Gibbs Free Energy 0.303609 Eh
Sum of electronic and zero-point Energies -1175.628053 Eh
Sum of electronic and thermal Energies -1175.602751 Eh
Sum of electronic and thermal Enthalpies -1175.601807 Eh
Sum of electronic and thermal Free Energies -1175.688439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1810 -1.0129 2.4980 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1602 -116.6371 -34.8866 -4.2964 4.2354 -2.5866

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