GENERAL INFO

Title: 000081149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1410.26723893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2950 -4.5029 -0.0021 4.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4029 -72.3134 -83.5925 -5.9608 -0.0082 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1410.26724585 Eh
Zero-point correction 0.097724 Eh
Thermal correction to Energy 0.108372 Eh
Thermal correction to Enthalpy 0.109316 Eh
Thermal correction to Gibbs Free Energy 0.060433 Eh
Sum of electronic and zero-point Energies -1410.169522 Eh
Sum of electronic and thermal Energies -1410.158874 Eh
Sum of electronic and thermal Enthalpies -1410.157930 Eh
Sum of electronic and thermal Free Energies -1410.206813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0361 4.5695 0.0021 4.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6839 -72.5240 -83.5923 9.6551 0.0094 0.0043

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