GENERAL INFO

Title: TSC9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67143
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: -1791.64227822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9086 4.6605 -2.8865 6.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7931 -22.3521 -161.0050 -7.7353 -2.2852 -6.4568

JOB |

Energies

Energy Value Units
SCF Done: -1791.64227834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9070 4.6586 -2.8866 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7930 -22.3503 -161.0065 -7.7363 -2.2840 -6.4524

JOB |

Energies

Energy Value Units
SCF Done: -1791.64227834 Eh
Zero-point correction 0.442273 Eh
Thermal correction to Energy 0.472914 Eh
Thermal correction to Enthalpy 0.473859 Eh
Thermal correction to Gibbs Free Energy 0.377449 Eh
Sum of electronic and zero-point Energies -1791.200006 Eh
Sum of electronic and thermal Energies -1791.169364 Eh
Sum of electronic and thermal Enthalpies -1791.168420 Eh
Sum of electronic and thermal Free Energies -1791.264830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9070 4.6586 -2.8866 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7930 -22.3503 -161.0065 -7.7363 -2.2840 -6.4524

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