GENERAL INFO

Title: 000239719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl2N2O5
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: -1865.11125578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4991 3.0945 2.0127 6.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0149 -152.3276 -126.4640 5.0702 -2.1780 -0.3495

JOB |

Energies

Energy Value Units
SCF Done: -1865.11123798 Eh
Zero-point correction 0.164020 Eh
Thermal correction to Energy 0.182385 Eh
Thermal correction to Enthalpy 0.183329 Eh
Thermal correction to Gibbs Free Energy 0.113737 Eh
Sum of electronic and zero-point Energies -1864.947218 Eh
Sum of electronic and thermal Energies -1864.928853 Eh
Sum of electronic and thermal Enthalpies -1864.927909 Eh
Sum of electronic and thermal Free Energies -1864.997501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9278 -2.3771 -1.7512 6.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6474 -153.4803 -125.8410 -4.3561 -0.7178 -1.8764

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