GENERAL INFO

Title: 000022345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 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: -1508.44305004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2280 1.0195 -0.3383 1.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7173 -110.4699 -101.7201 1.6734 -0.7096 3.4008

JOB |

Energies

Energy Value Units
SCF Done: -1508.44306515 Eh
Zero-point correction 0.124365 Eh
Thermal correction to Energy 0.138204 Eh
Thermal correction to Enthalpy 0.139148 Eh
Thermal correction to Gibbs Free Energy 0.081566 Eh
Sum of electronic and zero-point Energies -1508.318700 Eh
Sum of electronic and thermal Energies -1508.304861 Eh
Sum of electronic and thermal Enthalpies -1508.303917 Eh
Sum of electronic and thermal Free Energies -1508.361499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2845 1.0057 0.0040 1.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0589 -111.7357 -100.5556 -3.6473 0.0027 -0.0133

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