GENERAL INFO

Title: TSbA6ipr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67161
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H38BrAuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1501.90414409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2943 17.3079 -0.1664 17.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2258 40.6689 -192.8389 9.1410 -1.5083 -11.5470

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Energies

Energy Value Units
SCF Done: -1501.90414409 Eh
Zero-point correction 0.555410 Eh
Thermal correction to Energy 0.591097 Eh
Thermal correction to Enthalpy 0.592041 Eh
Thermal correction to Gibbs Free Energy 0.483541 Eh
Sum of electronic and zero-point Energies -1501.348734 Eh
Sum of electronic and thermal Energies -1501.313047 Eh
Sum of electronic and thermal Enthalpies -1501.312103 Eh
Sum of electronic and thermal Free Energies -1501.420603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2943 17.3079 -0.1664 17.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2258 40.6688 -192.8391 9.1410 -1.5084 -11.5471

JOB |

Energies

Energy Value Units
SCF Done: -1501.90413718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2908 17.1407 -0.1739 17.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2266 39.1543 -192.7930 9.1693 -1.4098 -11.5012

JOB |

Energies

Energy Value Units
SCF Done: -1501.90413718 Eh
Zero-point correction 0.555471 Eh
Thermal correction to Energy 0.591129 Eh
Thermal correction to Enthalpy 0.592073 Eh
Thermal correction to Gibbs Free Energy 0.483837 Eh
Sum of electronic and zero-point Energies -1501.348666 Eh
Sum of electronic and thermal Energies -1501.313009 Eh
Sum of electronic and thermal Enthalpies -1501.312064 Eh
Sum of electronic and thermal Free Energies -1501.420300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2908 17.1407 -0.1739 17.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2266 39.1543 -192.7931 9.1693 -1.4098 -11.5012

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