GENERAL INFO

Title: 000119498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1642.23956254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9079 -0.3603 0.2694 7.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7472 -123.3917 -115.1128 5.5157 -5.9295 0.2653

JOB |

Energies

Energy Value Units
SCF Done: -1642.23955647 Eh
Zero-point correction 0.196966 Eh
Thermal correction to Energy 0.214753 Eh
Thermal correction to Enthalpy 0.215697 Eh
Thermal correction to Gibbs Free Energy 0.149708 Eh
Sum of electronic and zero-point Energies -1642.042591 Eh
Sum of electronic and thermal Energies -1642.024803 Eh
Sum of electronic and thermal Enthalpies -1642.023859 Eh
Sum of electronic and thermal Free Energies -1642.089848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9002 -0.5598 -0.0986 7.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8921 -121.9953 -116.5646 7.0078 -1.6502 -2.9002

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