GENERAL INFO

Title: D2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67354
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
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

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: -1139.88460967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0459 7.5732 0.3940 9.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8991 -106.7988 -132.5524 26.7802 0.8099 -0.0594

JOB |

Energies

Energy Value Units
SCF Done: -1139.88460967 Eh
Zero-point correction 0.374431 Eh
Thermal correction to Energy 0.397839 Eh
Thermal correction to Enthalpy 0.398783 Eh
Thermal correction to Gibbs Free Energy 0.320046 Eh
Sum of electronic and zero-point Energies -1139.510179 Eh
Sum of electronic and thermal Energies -1139.486771 Eh
Sum of electronic and thermal Enthalpies -1139.485826 Eh
Sum of electronic and thermal Free Energies -1139.564563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0460 7.5732 0.3940 9.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8991 -106.7988 -132.5524 26.7802 0.8099 -0.0594

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