GENERAL INFO

Title: 000078575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52983
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: -1182.70454831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9557 0.0006 0.0003 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0290 -66.7933 -59.3638 0.0032 0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1182.70454831 Eh
Zero-point correction 0.055207 Eh
Thermal correction to Energy 0.061892 Eh
Thermal correction to Enthalpy 0.062836 Eh
Thermal correction to Gibbs Free Energy 0.022952 Eh
Sum of electronic and zero-point Energies -1182.649341 Eh
Sum of electronic and thermal Energies -1182.642656 Eh
Sum of electronic and thermal Enthalpies -1182.641712 Eh
Sum of electronic and thermal Free Energies -1182.681597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9557 0.0000 0.0003 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9438 -66.7933 -59.3638 0.0003 -0.0011 0.0003

Report data Creative Commons License
This HTML file Creative Commons License