GENERAL INFO

Title: 000114661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 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: -1075.73839386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2631 -1.8170 -1.9298 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4946 -49.9988 -49.7743 2.0738 -3.9783 0.6256

JOB |

Energies

Energy Value Units
SCF Done: -1075.73836591 Eh
Zero-point correction 0.088526 Eh
Thermal correction to Energy 0.096026 Eh
Thermal correction to Enthalpy 0.096970 Eh
Thermal correction to Gibbs Free Energy 0.055404 Eh
Sum of electronic and zero-point Energies -1075.649840 Eh
Sum of electronic and thermal Energies -1075.642340 Eh
Sum of electronic and thermal Enthalpies -1075.641396 Eh
Sum of electronic and thermal Free Energies -1075.682962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2348 -2.1857 1.5415 3.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8185 -48.4445 -49.0713 -2.7649 -3.3725 -0.9190

Report data Creative Commons License
This HTML file Creative Commons License