GENERAL INFO

Title: B6transoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67396
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: -1331.22127489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4585 -0.2259 0.5183 8.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5659 -162.3550 -164.1416 1.7738 5.9170 3.7812

JOB |

Energies

Energy Value Units
SCF Done: -1331.22127489 Eh
Zero-point correction 0.417616 Eh
Thermal correction to Energy 0.443370 Eh
Thermal correction to Enthalpy 0.444314 Eh
Thermal correction to Gibbs Free Energy 0.359359 Eh
Sum of electronic and zero-point Energies -1330.803659 Eh
Sum of electronic and thermal Energies -1330.777905 Eh
Sum of electronic and thermal Enthalpies -1330.776961 Eh
Sum of electronic and thermal Free Energies -1330.861916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4585 -0.2259 0.5183 8.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5659 -162.3549 -164.1416 1.7738 5.9170 3.7812

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