GENERAL INFO

Title: 000006365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -998.452843081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.3953 0.9446 2.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0874 -37.6954 -36.9251 0.0006 -0.0002 0.0505

JOB |

Energies

Energy Value Units
SCF Done: -998.452846822 Eh
Zero-point correction 0.056222 Eh
Thermal correction to Energy 0.061206 Eh
Thermal correction to Enthalpy 0.062150 Eh
Thermal correction to Gibbs Free Energy 0.027357 Eh
Sum of electronic and zero-point Energies -998.396625 Eh
Sum of electronic and thermal Energies -998.391641 Eh
Sum of electronic and thermal Enthalpies -998.390697 Eh
Sum of electronic and thermal Free Energies -998.425489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4144 0.8944 2.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0874 -36.5098 -36.8582 0.0000 0.0000 0.3793

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