GENERAL INFO

Title: 000241553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl2N2
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: -1261.23221383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5155 2.5436 0.0793 5.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5541 -74.9871 -71.4880 -3.0621 0.0012 -0.1146

JOB |

Energies

Energy Value Units
SCF Done: -1261.23227447 Eh
Zero-point correction 0.109773 Eh
Thermal correction to Energy 0.119913 Eh
Thermal correction to Enthalpy 0.120857 Eh
Thermal correction to Gibbs Free Energy 0.073046 Eh
Sum of electronic and zero-point Energies -1261.122501 Eh
Sum of electronic and thermal Energies -1261.112362 Eh
Sum of electronic and thermal Enthalpies -1261.111417 Eh
Sum of electronic and thermal Free Energies -1261.159229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7889 3.5370 0.0009 5.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5322 -71.5088 -71.4850 -4.5799 -0.0008 0.0012

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