GENERAL INFO

Title: tsZ-D3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60498
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H25AuO4P
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: -1364.56994431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5535 2.5912 -0.2617 3.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8563 -75.6738 -112.7021 4.6271 -0.1495 13.3668

JOB |

Energies

Energy Value Units
SCF Done: -1364.56988845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5757 2.2695 -0.3262 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7053 -75.4114 -112.5309 4.5105 -0.1494 13.7735

JOB |

Energies

Energy Value Units
SCF Done: -1364.56988845 Eh
Zero-point correction 0.382458 Eh
Thermal correction to Energy 0.408330 Eh
Thermal correction to Enthalpy 0.409274 Eh
Thermal correction to Gibbs Free Energy 0.324197 Eh
Sum of electronic and zero-point Energies -1364.187431 Eh
Sum of electronic and thermal Energies -1364.161559 Eh
Sum of electronic and thermal Enthalpies -1364.160615 Eh
Sum of electronic and thermal Free Energies -1364.245692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5757 2.2695 -0.3262 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7053 -75.4114 -112.5309 4.5105 -0.1494 13.7735

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