GENERAL INFO

Title: C2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67379
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

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: -1560.17286223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1393 1.3181 1.7736 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1754 -50.0223 -138.6576 -15.6786 -3.0328 1.7171

JOB |

Energies

Energy Value Units
SCF Done: -1560.17286223 Eh
Zero-point correction 0.339199 Eh
Thermal correction to Energy 0.361688 Eh
Thermal correction to Enthalpy 0.362632 Eh
Thermal correction to Gibbs Free Energy 0.286083 Eh
Sum of electronic and zero-point Energies -1559.833664 Eh
Sum of electronic and thermal Energies -1559.811174 Eh
Sum of electronic and thermal Enthalpies -1559.810230 Eh
Sum of electronic and thermal Free Energies -1559.886779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1393 1.3181 1.7736 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1754 -50.0224 -138.6576 -15.6786 -3.0328 1.7171

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