GENERAL INFO

Title: C8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67367
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22ClAuP
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -1560.18680623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6142 -1.3368 -0.5253 1.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6522 -59.5424 -139.0947 -6.0705 0.3445 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -1560.18680623 Eh
Zero-point correction 0.339005 Eh
Thermal correction to Energy 0.361627 Eh
Thermal correction to Enthalpy 0.362572 Eh
Thermal correction to Gibbs Free Energy 0.285191 Eh
Sum of electronic and zero-point Energies -1559.847801 Eh
Sum of electronic and thermal Energies -1559.825179 Eh
Sum of electronic and thermal Enthalpies -1559.824235 Eh
Sum of electronic and thermal Free Energies -1559.901616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6142 -1.3368 -0.5253 1.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6522 -59.5424 -139.0947 -6.0705 0.3444 -0.0204

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