GENERAL INFO

Title: TSC2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67149
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: -1560.14285351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5304 -3.7793 0.0309 4.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9999 -120.6103 -134.6092 2.8099 -1.8579 -0.6081

JOB |

Energies

Energy Value Units
SCF Done: -1560.14276648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1674 -3.9627 -0.0070 5.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5955 -120.2909 -134.5477 1.9727 -1.6007 -0.7332

JOB |

Energies

Energy Value Units
SCF Done: -1560.14276648 Eh
Zero-point correction 0.335583 Eh
Thermal correction to Energy 0.359187 Eh
Thermal correction to Enthalpy 0.360131 Eh
Thermal correction to Gibbs Free Energy 0.279593 Eh
Sum of electronic and zero-point Energies -1559.807183 Eh
Sum of electronic and thermal Energies -1559.783579 Eh
Sum of electronic and thermal Enthalpies -1559.782635 Eh
Sum of electronic and thermal Free Energies -1559.863173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1674 -3.9627 -0.0070 5.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5955 -120.2909 -134.5477 1.9727 -1.6008 -0.7332

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