GENERAL INFO

Title: TSC7-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67145
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: -1791.63036826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0645 6.0004 -2.6666 7.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7045 -32.3180 -162.5891 -7.2217 0.6013 -10.2006

JOB |

Energies

Energy Value Units
SCF Done: -1791.63035988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0669 6.1515 -2.7363 7.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9870 -31.7228 -162.4350 -7.3107 0.6833 -10.5163

JOB |

Energies

Energy Value Units
SCF Done: -1791.63035988 Eh
Zero-point correction 0.441429 Eh
Thermal correction to Energy 0.472213 Eh
Thermal correction to Enthalpy 0.473157 Eh
Thermal correction to Gibbs Free Energy 0.376638 Eh
Sum of electronic and zero-point Energies -1791.188931 Eh
Sum of electronic and thermal Energies -1791.158147 Eh
Sum of electronic and thermal Enthalpies -1791.157203 Eh
Sum of electronic and thermal Free Energies -1791.253722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0669 6.1515 -2.7363 7.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9870 -31.7229 -162.4350 -7.3107 0.6833 -10.5163

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