GENERAL INFO

Title: TSC3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67148
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22ClAuP
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: -1560.13246595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3124 2.3114 0.6056 3.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7144 -116.0914 -138.5495 6.0767 1.8076 1.2148

JOB |

Energies

Energy Value Units
SCF Done: -1560.13245724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7657 2.1719 0.6107 3.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6910 -116.0633 -138.6018 5.1170 1.7607 1.2178

JOB |

Energies

Energy Value Units
SCF Done: -1560.13245724 Eh
Zero-point correction 0.335557 Eh
Thermal correction to Energy 0.359062 Eh
Thermal correction to Enthalpy 0.360006 Eh
Thermal correction to Gibbs Free Energy 0.279995 Eh
Sum of electronic and zero-point Energies -1559.796900 Eh
Sum of electronic and thermal Energies -1559.773395 Eh
Sum of electronic and thermal Enthalpies -1559.772451 Eh
Sum of electronic and thermal Free Energies -1559.852462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7657 2.1719 0.6107 3.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6909 -116.0633 -138.6018 5.1170 1.7607 1.2178

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