GENERAL INFO

Title: TSB2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67169
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: -1331.63014580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6236 -2.9900 0.3521 3.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7856 -128.6355 -152.2497 0.3361 3.1681 1.3081

JOB |

Energies

Energy Value Units
SCF Done: -1331.63012562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0950 -2.9484 0.4220 3.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0439 -129.2397 -152.1891 0.0305 3.6370 1.3286

JOB |

Energies

Energy Value Units
SCF Done: -1331.63012562 Eh
Zero-point correction 0.426614 Eh
Thermal correction to Energy 0.453450 Eh
Thermal correction to Enthalpy 0.454394 Eh
Thermal correction to Gibbs Free Energy 0.366789 Eh
Sum of electronic and zero-point Energies -1331.203512 Eh
Sum of electronic and thermal Energies -1331.176676 Eh
Sum of electronic and thermal Enthalpies -1331.175732 Eh
Sum of electronic and thermal Free Energies -1331.263337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0950 -2.9484 0.4220 3.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0439 -129.2398 -152.1891 0.0305 3.6370 1.3286

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