GENERAL INFO

Title: TSA6ipr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67177
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: -1501.90939245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4283 6.4293 6.2895 15.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4786 -86.5000 -177.0888 76.1541 25.6264 26.1680

JOB |

Energies

Energy Value Units
SCF Done: -1501.90939245 Eh
Zero-point correction 0.555304 Eh
Thermal correction to Energy 0.590919 Eh
Thermal correction to Enthalpy 0.591863 Eh
Thermal correction to Gibbs Free Energy 0.483935 Eh
Sum of electronic and zero-point Energies -1501.354089 Eh
Sum of electronic and thermal Energies -1501.318474 Eh
Sum of electronic and thermal Enthalpies -1501.317530 Eh
Sum of electronic and thermal Free Energies -1501.425458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4283 6.4294 6.2895 15.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4786 -86.5000 -177.0888 76.1540 25.6264 26.1680

JOB |

Energies

Energy Value Units
SCF Done: -1501.90938936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3280 6.4495 6.2672 15.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9305 -86.3726 -177.1382 75.9376 25.3859 26.1164

JOB |

Energies

Energy Value Units
SCF Done: -1501.90938936 Eh
Zero-point correction 0.555350 Eh
Thermal correction to Energy 0.590968 Eh
Thermal correction to Enthalpy 0.591913 Eh
Thermal correction to Gibbs Free Energy 0.483878 Eh
Sum of electronic and zero-point Energies -1501.354039 Eh
Sum of electronic and thermal Energies -1501.318421 Eh
Sum of electronic and thermal Enthalpies -1501.317477 Eh
Sum of electronic and thermal Free Energies -1501.425512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3280 6.4495 6.2672 15.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9305 -86.3726 -177.1382 75.9376 25.3859 26.1164

Report data Creative Commons License
This HTML file Creative Commons License