GENERAL INFO

Title: TSbC6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67158
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] (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: -1791.63342685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9584 11.0648 0.8370 11.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3764 23.4367 -161.0727 4.9379 5.3277 -9.3785

JOB |

Energies

Energy Value Units
SCF Done: -1791.63342612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9536 11.0139 0.8415 11.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3692 23.0805 -161.0369 4.9666 5.3337 -9.3370

JOB |

Energies

Energy Value Units
SCF Done: -1791.63342612 Eh
Zero-point correction 0.440979 Eh
Thermal correction to Energy 0.472114 Eh
Thermal correction to Enthalpy 0.473058 Eh
Thermal correction to Gibbs Free Energy 0.373803 Eh
Sum of electronic and zero-point Energies -1791.192447 Eh
Sum of electronic and thermal Energies -1791.161312 Eh
Sum of electronic and thermal Enthalpies -1791.160368 Eh
Sum of electronic and thermal Free Energies -1791.259623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9536 11.0139 0.8416 11.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3692 23.0805 -161.0369 4.9666 5.3337 -9.3369

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