GENERAL INFO

Title: 000139476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 3 O 1 P 1
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: -1874.72141291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3334 1.3706 3.3928 4.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2466 -71.0966 -74.7850 -4.7589 0.5846 0.3030

JOB |

Energies

Energy Value Units
SCF Done: -1874.72145313 Eh
Zero-point correction 0.062019 Eh
Thermal correction to Energy 0.071598 Eh
Thermal correction to Enthalpy 0.072542 Eh
Thermal correction to Gibbs Free Energy 0.024598 Eh
Sum of electronic and zero-point Energies -1874.659434 Eh
Sum of electronic and thermal Energies -1874.649855 Eh
Sum of electronic and thermal Enthalpies -1874.648911 Eh
Sum of electronic and thermal Free Energies -1874.696855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4352 -0.8258 -3.4958 4.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7764 -70.2000 -75.7906 4.3567 -0.1368 0.5709

Report data Creative Commons License
This HTML file Creative Commons License