GENERAL INFO

Title: B6cisoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67397
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H26AuP
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: 0 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: -1331.21993680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7812 -1.0440 -0.0356 8.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2890 -160.1004 -164.4729 3.7073 7.2187 2.3837

JOB |

Energies

Energy Value Units
SCF Done: -1331.21993680 Eh
Zero-point correction 0.417725 Eh
Thermal correction to Energy 0.443391 Eh
Thermal correction to Enthalpy 0.444335 Eh
Thermal correction to Gibbs Free Energy 0.359586 Eh
Sum of electronic and zero-point Energies -1330.802212 Eh
Sum of electronic and thermal Energies -1330.776546 Eh
Sum of electronic and thermal Enthalpies -1330.775602 Eh
Sum of electronic and thermal Free Energies -1330.860351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7812 -1.0440 -0.0356 8.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2891 -160.1005 -164.4729 3.7073 7.2187 2.3838

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