GENERAL INFO

Title: 000075604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 8 Cl 2 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: -2095.86431702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3668 -186.7770 -173.2383 43.3215 0.0063 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -2095.86433371 Eh
Zero-point correction 0.234084 Eh
Thermal correction to Energy 0.255515 Eh
Thermal correction to Enthalpy 0.256459 Eh
Thermal correction to Gibbs Free Energy 0.182393 Eh
Sum of electronic and zero-point Energies -2095.630249 Eh
Sum of electronic and thermal Energies -2095.608819 Eh
Sum of electronic and thermal Enthalpies -2095.607874 Eh
Sum of electronic and thermal Free Energies -2095.681940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9728 -184.1661 -173.2387 -43.9722 -0.0065 -0.0069

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