GENERAL INFO

Title: 000080565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 N 2 O 4
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: -1559.22675289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2676 0.0001 0.0003 4.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9734 -89.1528 -99.4198 -0.0004 0.0024 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1559.22675289 Eh
Zero-point correction 0.080253 Eh
Thermal correction to Energy 0.091369 Eh
Thermal correction to Enthalpy 0.092313 Eh
Thermal correction to Gibbs Free Energy 0.041663 Eh
Sum of electronic and zero-point Energies -1559.146500 Eh
Sum of electronic and thermal Energies -1559.135384 Eh
Sum of electronic and thermal Enthalpies -1559.134440 Eh
Sum of electronic and thermal Free Energies -1559.185090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2676 0.0000 -0.0003 4.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2581 -89.1528 -99.4198 0.0000 0.0023 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License