GENERAL INFO

Title: 000070943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 N 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: -1182.71362239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9174 0.0000 0.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8401 -55.0480 -59.3740 0.0010 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1182.71362239 Eh
Zero-point correction 0.055378 Eh
Thermal correction to Energy 0.062053 Eh
Thermal correction to Enthalpy 0.062997 Eh
Thermal correction to Gibbs Free Energy 0.023127 Eh
Sum of electronic and zero-point Energies -1182.658244 Eh
Sum of electronic and thermal Energies -1182.651570 Eh
Sum of electronic and thermal Enthalpies -1182.650625 Eh
Sum of electronic and thermal Free Energies -1182.690496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9174 0.0000 0.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8401 -55.6077 -59.3740 0.0001 0.0000 0.0001

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