GENERAL INFO

Title: 000063760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 2 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: -1756.44402940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0735 1.9021 1.3862 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6384 -137.5487 -134.8605 5.4647 9.2981 -0.7409

JOB |

Energies

Energy Value Units
SCF Done: -1756.44404596 Eh
Zero-point correction 0.215869 Eh
Thermal correction to Energy 0.234025 Eh
Thermal correction to Enthalpy 0.234969 Eh
Thermal correction to Gibbs Free Energy 0.167625 Eh
Sum of electronic and zero-point Energies -1756.228177 Eh
Sum of electronic and thermal Energies -1756.210021 Eh
Sum of electronic and thermal Enthalpies -1756.209077 Eh
Sum of electronic and thermal Free Energies -1756.276421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0923 0.6441 2.2546 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5737 -134.8044 -137.5608 -6.4215 -7.3385 0.2842

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