GENERAL INFO

Title: 000096630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 3 N 4 O 3 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: -2318.59006718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2870 3.1089 0.7774 3.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0241 -115.4419 -114.7603 5.2913 3.1255 -2.2567

JOB |

Energies

Energy Value Units
SCF Done: -2318.59003914 Eh
Zero-point correction 0.079214 Eh
Thermal correction to Energy 0.093543 Eh
Thermal correction to Enthalpy 0.094487 Eh
Thermal correction to Gibbs Free Energy 0.034972 Eh
Sum of electronic and zero-point Energies -2318.510825 Eh
Sum of electronic and thermal Energies -2318.496497 Eh
Sum of electronic and thermal Enthalpies -2318.495552 Eh
Sum of electronic and thermal Free Energies -2318.555068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5045 -2.9200 1.0643 3.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9635 -114.2413 -115.6844 4.6487 -3.6264 2.6394

Report data Creative Commons License
This HTML file Creative Commons License