GENERAL INFO

Title: 000015703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 4 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: -2406.41800362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.7753 0.0000 0.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2022 -120.1806 -115.6481 -0.0011 -26.6621 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -2406.41801679 Eh
Zero-point correction 0.111924 Eh
Thermal correction to Energy 0.128402 Eh
Thermal correction to Enthalpy 0.129346 Eh
Thermal correction to Gibbs Free Energy 0.065506 Eh
Sum of electronic and zero-point Energies -2406.306093 Eh
Sum of electronic and thermal Energies -2406.289615 Eh
Sum of electronic and thermal Enthalpies -2406.288671 Eh
Sum of electronic and thermal Free Energies -2406.352511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.7752 0.0000 0.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4406 -119.7455 -117.4097 -0.0021 -26.5888 0.0003

Report data Creative Commons License
This HTML file Creative Commons License