GENERAL INFO

Title: pme3incl2-corr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H9Cl2InP
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1383.27938239 Eh
Zero-point correction 0.117502 Eh
Thermal correction to Energy 0.130079 Eh
Thermal correction to Enthalpy 0.131023 Eh
Thermal correction to Gibbs Free Energy 0.074779 Eh
Sum of electronic and zero-point Energies -1383.161881 Eh
Sum of electronic and thermal Energies -1383.149303 Eh
Sum of electronic and thermal Enthalpies -1383.148359 Eh
Sum of electronic and thermal Free Energies -1383.204604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5748 0.3867 0.0006 8.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5287 -68.5417 -59.8322 0.6478 0.0000 -0.0001

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