GENERAL INFO

Title: 000266752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22ClN2O3P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1834.06105414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 -3.6629 1.2971 4.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2976 -164.9076 -158.0410 -22.1903 -4.2727 2.5716

JOB |

Energies

Energy Value Units
SCF Done: -1834.06117607 Eh
Zero-point correction 0.371211 Eh
Thermal correction to Energy 0.395923 Eh
Thermal correction to Enthalpy 0.396867 Eh
Thermal correction to Gibbs Free Energy 0.312625 Eh
Sum of electronic and zero-point Energies -1833.689965 Eh
Sum of electronic and thermal Energies -1833.665253 Eh
Sum of electronic and thermal Enthalpies -1833.664309 Eh
Sum of electronic and thermal Free Energies -1833.748551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5484 3.9294 0.8204 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5818 -169.2417 -158.8135 -25.0323 8.7209 0.9588

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