GENERAL INFO

Title: 000019200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Cl 6 N 4
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: -3361.48338918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8830 0.0000 0.0003 0.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2050 -155.9606 -154.3964 0.0027 -0.0001 -1.0559

JOB |

Energies

Energy Value Units
SCF Done: -3361.48340007 Eh
Zero-point correction 0.126891 Eh
Thermal correction to Energy 0.145176 Eh
Thermal correction to Enthalpy 0.146120 Eh
Thermal correction to Gibbs Free Energy 0.076980 Eh
Sum of electronic and zero-point Energies -3361.356509 Eh
Sum of electronic and thermal Energies -3361.338224 Eh
Sum of electronic and thermal Enthalpies -3361.337280 Eh
Sum of electronic and thermal Free Energies -3361.406420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8830 -0.0003 -0.0003 0.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9315 -155.7746 -154.5775 0.0008 -0.0002 1.1685

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