GENERAL INFO

Title: TSC15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67152
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30ClAuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1791.65376119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6541 -8.2042 0.6973 9.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6697 -103.1440 -140.2650 -2.3617 -17.5336 3.6591

JOB |

Energies

Energy Value Units
SCF Done: -1791.65321295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0382 -8.7985 -0.2328 10.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1482 -100.8249 -137.5764 -1.1635 -18.7733 -0.4343

JOB |

Energies

Energy Value Units
SCF Done: -1791.65321295 Eh
Zero-point correction 0.441391 Eh
Thermal correction to Energy 0.472408 Eh
Thermal correction to Enthalpy 0.473352 Eh
Thermal correction to Gibbs Free Energy 0.375152 Eh
Sum of electronic and zero-point Energies -1791.211822 Eh
Sum of electronic and thermal Energies -1791.180805 Eh
Sum of electronic and thermal Enthalpies -1791.179861 Eh
Sum of electronic and thermal Free Energies -1791.278061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0382 -8.7985 -0.2328 10.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1481 -100.8249 -137.5763 -1.1636 -18.7733 -0.4343

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