GENERAL INFO

Title: 000020196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 1 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: -1625.06200608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3943 0.5793 0.0176 0.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2557 -124.2310 -122.7512 7.8892 -0.5437 -0.4185

JOB |

Energies

Energy Value Units
SCF Done: -1625.06201031 Eh
Zero-point correction 0.189205 Eh
Thermal correction to Energy 0.204689 Eh
Thermal correction to Enthalpy 0.205633 Eh
Thermal correction to Gibbs Free Energy 0.143898 Eh
Sum of electronic and zero-point Energies -1624.872806 Eh
Sum of electronic and thermal Energies -1624.857321 Eh
Sum of electronic and thermal Enthalpies -1624.856377 Eh
Sum of electronic and thermal Free Energies -1624.918112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3892 0.5828 0.0132 0.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1407 -124.7866 -122.7795 7.9861 -0.2160 -0.2018

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