GENERAL INFO

Title: 000130304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 1 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: -1813.30678175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5486 -0.9286 -4.6215 5.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4986 -130.7453 -131.4537 -2.1839 0.5194 -6.2430

JOB |

Energies

Energy Value Units
SCF Done: -1813.30676299 Eh
Zero-point correction 0.201679 Eh
Thermal correction to Energy 0.220343 Eh
Thermal correction to Enthalpy 0.221287 Eh
Thermal correction to Gibbs Free Energy 0.150930 Eh
Sum of electronic and zero-point Energies -1813.105084 Eh
Sum of electronic and thermal Energies -1813.086420 Eh
Sum of electronic and thermal Enthalpies -1813.085476 Eh
Sum of electronic and thermal Free Energies -1813.155833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2133 0.6850 4.9014 5.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1317 -129.9868 -130.2123 4.2775 3.6488 -6.2326

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