GENERAL INFO

Title: pph3incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C18H15Cl2InP
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1958.53614229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2544 0.7958 0.8582 6.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5817 -122.3917 -115.0739 2.2773 3.8585 -0.8136

JOB |

Energies

Energy Value Units
SCF Done: -1958.53614229 Eh
Zero-point correction 0.278459 Eh
Thermal correction to Energy 0.300356 Eh
Thermal correction to Enthalpy 0.301300 Eh
Thermal correction to Gibbs Free Energy 0.220995 Eh
Sum of electronic and zero-point Energies -1958.257683 Eh
Sum of electronic and thermal Energies -1958.235786 Eh
Sum of electronic and thermal Enthalpies -1958.234842 Eh
Sum of electronic and thermal Free Energies -1958.315147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2544 0.7958 0.8582 6.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5817 -122.3917 -115.0739 2.2773 3.8585 -0.8136

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