GENERAL INFO

Title: 000001845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2 N 2 O 2
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: -1486.48245746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9302 0.0001 -0.0002 3.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2132 -82.1581 -94.2358 0.0005 -0.0011 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1486.48245746 Eh
Zero-point correction 0.111069 Eh
Thermal correction to Energy 0.122625 Eh
Thermal correction to Enthalpy 0.123570 Eh
Thermal correction to Gibbs Free Energy 0.072513 Eh
Sum of electronic and zero-point Energies -1486.371388 Eh
Sum of electronic and thermal Energies -1486.359832 Eh
Sum of electronic and thermal Enthalpies -1486.358888 Eh
Sum of electronic and thermal Free Energies -1486.409945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9302 -0.0001 0.0002 3.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9391 -82.1581 -94.2358 -0.0003 0.0017 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License