GENERAL INFO

Title: 000044158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 4 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: -2504.51594323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4346 -2.3054 0.0000 2.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9912 -121.9201 -139.2501 6.8575 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2504.51593898 Eh
Zero-point correction 0.142084 Eh
Thermal correction to Energy 0.158884 Eh
Thermal correction to Enthalpy 0.159828 Eh
Thermal correction to Gibbs Free Energy 0.096458 Eh
Sum of electronic and zero-point Energies -2504.373855 Eh
Sum of electronic and thermal Energies -2504.357055 Eh
Sum of electronic and thermal Enthalpies -2504.356111 Eh
Sum of electronic and thermal Free Energies -2504.419481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 2.3113 0.0000 2.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1681 -121.7157 -139.2503 -6.3910 0.0001 -0.0003

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