GENERAL INFO

Title: 000134464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 2 O 3
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: -1716.13064563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3350 2.1383 0.7902 5.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1484 -118.1699 -116.7145 1.7812 -2.3131 -1.7285

JOB |

Energies

Energy Value Units
SCF Done: -1716.13064543 Eh
Zero-point correction 0.180274 Eh
Thermal correction to Energy 0.196908 Eh
Thermal correction to Enthalpy 0.197852 Eh
Thermal correction to Gibbs Free Energy 0.133153 Eh
Sum of electronic and zero-point Energies -1715.950372 Eh
Sum of electronic and thermal Energies -1715.933738 Eh
Sum of electronic and thermal Enthalpies -1715.932794 Eh
Sum of electronic and thermal Free Energies -1715.997493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5174 -1.5677 -0.8751 5.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5247 -118.3609 -116.6864 -5.3470 0.4641 -1.4748

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