GENERAL INFO

Title: 000034285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1074.51336354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3951 -43.5784 -52.1380 2.3975 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1074.51335872 Eh
Zero-point correction 0.065533 Eh
Thermal correction to Energy 0.072403 Eh
Thermal correction to Enthalpy 0.073348 Eh
Thermal correction to Gibbs Free Energy 0.033526 Eh
Sum of electronic and zero-point Energies -1074.447826 Eh
Sum of electronic and thermal Energies -1074.440955 Eh
Sum of electronic and thermal Enthalpies -1074.440011 Eh
Sum of electronic and thermal Free Energies -1074.479832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2921 -58.6792 -52.1376 4.0650 0.0000 0.0000

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