GENERAL INFO

Title: 000037345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23233
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: -1993.26143510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6380 -70.5498 -75.2148 -1.4057 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1993.26142464 Eh
Zero-point correction 0.047058 Eh
Thermal correction to Energy 0.056070 Eh
Thermal correction to Enthalpy 0.057014 Eh
Thermal correction to Gibbs Free Energy 0.010218 Eh
Sum of electronic and zero-point Energies -1993.214367 Eh
Sum of electronic and thermal Energies -1993.205355 Eh
Sum of electronic and thermal Enthalpies -1993.204411 Eh
Sum of electronic and thermal Free Energies -1993.251207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7107 -70.4774 -75.2149 -1.1759 0.0000 0.0000

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