GENERAL INFO

Title: TSC10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67155
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26ClAuOP
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: -1675.91279966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2279 3.3435 -2.0537 4.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5269 -48.1771 -142.3180 -5.6209 -2.8683 -10.3360

JOB |

Energies

Energy Value Units
SCF Done: -1675.91278362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2517 3.5201 -2.2167 4.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5676 -47.6421 -142.1986 -5.6135 -2.7614 -10.8434

JOB |

Energies

Energy Value Units
SCF Done: -1675.91278362 Eh
Zero-point correction 0.394151 Eh
Thermal correction to Energy 0.419782 Eh
Thermal correction to Enthalpy 0.420726 Eh
Thermal correction to Gibbs Free Energy 0.337205 Eh
Sum of electronic and zero-point Energies -1675.518633 Eh
Sum of electronic and thermal Energies -1675.493002 Eh
Sum of electronic and thermal Enthalpies -1675.492058 Eh
Sum of electronic and thermal Free Energies -1675.575579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2517 3.5201 -2.2167 4.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5676 -47.6421 -142.1987 -5.6135 -2.7614 -10.8434

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