GENERAL INFO

Title: A2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64978
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -830.257503747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9347 10.6374 0.5813 11.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5249 22.0978 -86.7061 -2.8047 -1.1011 2.7267

JOB |

Energies

Energy Value Units
SCF Done: -830.257503747 Eh
Zero-point correction 0.228013 Eh
Thermal correction to Energy 0.244022 Eh
Thermal correction to Enthalpy 0.244967 Eh
Thermal correction to Gibbs Free Energy 0.182186 Eh
Sum of electronic and zero-point Energies -830.029490 Eh
Sum of electronic and thermal Energies -830.013481 Eh
Sum of electronic and thermal Enthalpies -830.012537 Eh
Sum of electronic and thermal Free Energies -830.075317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9347 10.6374 0.5813 11.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5249 22.0979 -86.7061 -2.8047 -1.1011 2.7267

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