GENERAL INFO

Title: R5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64740
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C11H21AuP
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: -908.875780935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1510 3.8123 -0.2110 3.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2079 -66.3556 -95.3580 -7.1146 0.7140 1.4454

JOB |

Energies

Energy Value Units
SCF Done: -908.875780935 Eh
Zero-point correction 0.296760 Eh
Thermal correction to Energy 0.314924 Eh
Thermal correction to Enthalpy 0.315868 Eh
Thermal correction to Gibbs Free Energy 0.248750 Eh
Sum of electronic and zero-point Energies -908.579021 Eh
Sum of electronic and thermal Energies -908.560857 Eh
Sum of electronic and thermal Enthalpies -908.559913 Eh
Sum of electronic and thermal Free Energies -908.627031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1510 3.8123 -0.2110 3.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2078 -66.3556 -95.3580 -7.1146 0.7140 1.4454

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