GENERAL INFO

Title: B4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64940
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H19AuP
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: -869.618830398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 1.3096 0.3728 1.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1649 -28.9310 -86.4089 -3.2424 0.0884 0.6394

JOB |

Energies

Energy Value Units
SCF Done: -869.618830398 Eh
Zero-point correction 0.260126 Eh
Thermal correction to Energy 0.276941 Eh
Thermal correction to Enthalpy 0.277885 Eh
Thermal correction to Gibbs Free Energy 0.213542 Eh
Sum of electronic and zero-point Energies -869.358705 Eh
Sum of electronic and thermal Energies -869.341890 Eh
Sum of electronic and thermal Enthalpies -869.340945 Eh
Sum of electronic and thermal Free Energies -869.405288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 1.3096 0.3728 1.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1649 -28.9310 -86.4089 -3.2424 0.0884 0.6394

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