GENERAL INFO

Title: 000168691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1525.73560548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2591 -0.0900 0.0205 5.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8999 -117.3822 -100.2707 0.7610 0.1389 -0.0745

JOB |

Energies

Energy Value Units
SCF Done: -1525.73560624 Eh
Zero-point correction 0.138557 Eh
Thermal correction to Energy 0.151529 Eh
Thermal correction to Enthalpy 0.152474 Eh
Thermal correction to Gibbs Free Energy 0.096334 Eh
Sum of electronic and zero-point Energies -1525.597049 Eh
Sum of electronic and thermal Energies -1525.584077 Eh
Sum of electronic and thermal Enthalpies -1525.583133 Eh
Sum of electronic and thermal Free Energies -1525.639272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2588 -0.1063 0.0016 5.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5285 -117.3861 -100.2712 -0.5735 -0.0054 0.0352

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