GENERAL INFO

Title: 000080944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 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: -2099.21641411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8312 -0.4978 0.0013 12.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8734 -132.3152 -130.4232 -13.7148 -0.0072 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2099.21641161 Eh
Zero-point correction 0.145464 Eh
Thermal correction to Energy 0.161471 Eh
Thermal correction to Enthalpy 0.162415 Eh
Thermal correction to Gibbs Free Energy 0.101264 Eh
Sum of electronic and zero-point Energies -2099.070947 Eh
Sum of electronic and thermal Energies -2099.054941 Eh
Sum of electronic and thermal Enthalpies -2099.053997 Eh
Sum of electronic and thermal Free Energies -2099.115147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7552 -1.4771 0.0013 12.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0460 -134.2569 -130.4237 -10.7782 -0.0068 0.0001

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