GENERAL INFO

Title: 000129138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 N 2 O 4
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: -2709.98063064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5474 -2.9787 2.8670 4.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9643 -158.1568 -154.2519 4.5994 -6.7581 4.6561

JOB |

Energies

Energy Value Units
SCF Done: -2709.98067543 Eh
Zero-point correction 0.166715 Eh
Thermal correction to Energy 0.186560 Eh
Thermal correction to Enthalpy 0.187504 Eh
Thermal correction to Gibbs Free Energy 0.114938 Eh
Sum of electronic and zero-point Energies -2709.813961 Eh
Sum of electronic and thermal Energies -2709.794116 Eh
Sum of electronic and thermal Enthalpies -2709.793171 Eh
Sum of electronic and thermal Free Energies -2709.865737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3465 2.8417 -3.1624 4.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0673 -159.1346 -156.7865 -4.6112 8.6739 6.3803

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