GENERAL INFO

Title: 000077531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47965
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: -1182.71167165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1748 3.0693 0.0002 3.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7509 -57.5564 -59.3929 -4.4646 0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1182.71167314 Eh
Zero-point correction 0.055351 Eh
Thermal correction to Energy 0.061996 Eh
Thermal correction to Enthalpy 0.062940 Eh
Thermal correction to Gibbs Free Energy 0.023128 Eh
Sum of electronic and zero-point Energies -1182.656323 Eh
Sum of electronic and thermal Energies -1182.649677 Eh
Sum of electronic and thermal Enthalpies -1182.648733 Eh
Sum of electronic and thermal Free Energies -1182.688546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2342 3.0262 -0.0002 3.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6424 -55.8954 -59.3929 5.1948 0.0006 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License