GENERAL INFO

Title: D6transoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67347
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H24AuP
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: 0 1

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: -1139.47432137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7371 0.0997 0.3999 8.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5392 -137.8315 -139.5530 0.8523 3.7347 2.9433

JOB |

Energies

Energy Value Units
SCF Done: -1139.47432137 Eh
Zero-point correction 0.364095 Eh
Thermal correction to Energy 0.386812 Eh
Thermal correction to Enthalpy 0.387757 Eh
Thermal correction to Gibbs Free Energy 0.309839 Eh
Sum of electronic and zero-point Energies -1139.110227 Eh
Sum of electronic and thermal Energies -1139.087509 Eh
Sum of electronic and thermal Enthalpies -1139.086565 Eh
Sum of electronic and thermal Free Energies -1139.164482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7371 0.0997 0.3999 8.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5391 -137.8315 -139.5530 0.8523 3.7347 2.9433

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