GENERAL INFO

Title: 000266729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2O2
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: -1487.56182743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1145 -0.2887 -3.6257 7.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1634 -91.6959 -96.8914 -0.1013 -2.0788 -0.4686

JOB |

Energies

Energy Value Units
SCF Done: -1487.56184504 Eh
Zero-point correction 0.127072 Eh
Thermal correction to Energy 0.140987 Eh
Thermal correction to Enthalpy 0.141931 Eh
Thermal correction to Gibbs Free Energy 0.084387 Eh
Sum of electronic and zero-point Energies -1487.434773 Eh
Sum of electronic and thermal Energies -1487.420859 Eh
Sum of electronic and thermal Enthalpies -1487.419914 Eh
Sum of electronic and thermal Free Energies -1487.477458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9474 0.1140 -3.9025 7.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7557 -91.6532 -97.3697 0.0121 2.1140 0.1015

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