GENERAL INFO

Title: G4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64875
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H23AuP
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: -1100.67964598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1007 0.2129 -2.0526 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7013 -73.9896 -103.1850 6.2982 -3.0733 -15.8057

JOB |

Energies

Energy Value Units
SCF Done: -1100.67964598 Eh
Zero-point correction 0.338806 Eh
Thermal correction to Energy 0.360384 Eh
Thermal correction to Enthalpy 0.361329 Eh
Thermal correction to Gibbs Free Energy 0.285775 Eh
Sum of electronic and zero-point Energies -1100.340840 Eh
Sum of electronic and thermal Energies -1100.319262 Eh
Sum of electronic and thermal Enthalpies -1100.318317 Eh
Sum of electronic and thermal Free Energies -1100.393871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1007 0.2129 -2.0526 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7013 -73.9896 -103.1850 6.2982 -3.0733 -15.8057

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