GENERAL INFO

Title: 000040065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 4 N 4 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: -2823.66124178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7036 0.0014 0.0014 7.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3670 -164.5790 -184.3226 0.0051 -0.0013 0.8527

JOB |

Energies

Energy Value Units
SCF Done: -2823.66128254 Eh
Zero-point correction 0.233812 Eh
Thermal correction to Energy 0.257003 Eh
Thermal correction to Enthalpy 0.257947 Eh
Thermal correction to Gibbs Free Energy 0.180330 Eh
Sum of electronic and zero-point Energies -2823.427471 Eh
Sum of electronic and thermal Energies -2823.404280 Eh
Sum of electronic and thermal Enthalpies -2823.403336 Eh
Sum of electronic and thermal Free Energies -2823.480953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 7.7034 -0.0014 7.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5420 -171.3236 -184.3590 0.0054 0.0283 -0.0018

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