GENERAL INFO

Title: 000057460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 4 N 2 O 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: -2258.69118962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6475 -0.2039 -4.0624 4.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9256 -125.5581 -101.9256 -2.8237 3.7285 -1.0258

JOB |

Energies

Energy Value Units
SCF Done: -2258.69118864 Eh
Zero-point correction 0.163406 Eh
Thermal correction to Energy 0.178535 Eh
Thermal correction to Enthalpy 0.179479 Eh
Thermal correction to Gibbs Free Energy 0.116113 Eh
Sum of electronic and zero-point Energies -2258.527783 Eh
Sum of electronic and thermal Energies -2258.512654 Eh
Sum of electronic and thermal Enthalpies -2258.511710 Eh
Sum of electronic and thermal Free Energies -2258.575076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1743 0.2811 -4.2194 4.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4366 -124.6904 -103.2680 -4.3940 -4.1373 1.4298

Report data Creative Commons License
This HTML file Creative Commons License