GENERAL INFO

Title: 000178766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 4
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: -1993.25839471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0960 0.0067 0.0000 0.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0437 -71.3486 -75.2374 1.4033 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1993.25839017 Eh
Zero-point correction 0.046947 Eh
Thermal correction to Energy 0.056059 Eh
Thermal correction to Enthalpy 0.057003 Eh
Thermal correction to Gibbs Free Energy 0.010562 Eh
Sum of electronic and zero-point Energies -1993.211443 Eh
Sum of electronic and thermal Energies -1993.202331 Eh
Sum of electronic and thermal Enthalpies -1993.201387 Eh
Sum of electronic and thermal Free Energies -1993.247828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0961 0.0046 0.0000 0.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0843 -71.2873 -75.2374 1.2713 0.0001 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License