GENERAL INFO

Title: 000289317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2N2O2
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: -1449.51190966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0518 5.1740 0.2924 5.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0412 -83.3216 -89.5772 -11.5491 -0.7103 0.4030

JOB |

Energies

Energy Value Units
SCF Done: -1449.51188631 Eh
Zero-point correction 0.125185 Eh
Thermal correction to Energy 0.137411 Eh
Thermal correction to Enthalpy 0.138355 Eh
Thermal correction to Gibbs Free Energy 0.085853 Eh
Sum of electronic and zero-point Energies -1449.386702 Eh
Sum of electronic and thermal Energies -1449.374475 Eh
Sum of electronic and thermal Enthalpies -1449.373531 Eh
Sum of electronic and thermal Free Energies -1449.426033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2318 5.1776 0.0044 5.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5050 -84.7479 -89.6023 -14.9431 -0.0182 0.0053

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