GENERAL INFO

Title: TSB3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67168
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H27AuP
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -1331.62804373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3698 -1.8908 0.7073 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2610 -132.5955 -152.8209 1.2854 -3.3904 1.2484

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Energies

Energy Value Units
SCF Done: -1331.62798931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9426 -1.9097 0.6378 2.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1849 -131.9440 -152.8440 1.0801 -3.8081 1.1644

JOB |

Energies

Energy Value Units
SCF Done: -1331.62798931 Eh
Zero-point correction 0.426481 Eh
Thermal correction to Energy 0.453367 Eh
Thermal correction to Enthalpy 0.454311 Eh
Thermal correction to Gibbs Free Energy 0.366361 Eh
Sum of electronic and zero-point Energies -1331.201509 Eh
Sum of electronic and thermal Energies -1331.174622 Eh
Sum of electronic and thermal Enthalpies -1331.173678 Eh
Sum of electronic and thermal Free Energies -1331.261628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9426 -1.9097 0.6378 2.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1850 -131.9440 -152.8440 1.0801 -3.8081 1.1644

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