GENERAL INFO

Title: B3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64973
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: -869.595431384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5014 4.2711 -1.1494 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8017 -16.2316 -87.0429 1.7386 0.0800 3.4214

JOB |

Energies

Energy Value Units
SCF Done: -869.595431384 Eh
Zero-point correction 0.259083 Eh
Thermal correction to Energy 0.276220 Eh
Thermal correction to Enthalpy 0.277165 Eh
Thermal correction to Gibbs Free Energy 0.212192 Eh
Sum of electronic and zero-point Energies -869.336348 Eh
Sum of electronic and thermal Energies -869.319211 Eh
Sum of electronic and thermal Enthalpies -869.318267 Eh
Sum of electronic and thermal Free Energies -869.383240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5014 4.2711 -1.1494 4.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8017 -16.2317 -87.0429 1.7386 0.0800 3.4214

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