GENERAL INFO

Title: 000251028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4Cl4N2
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: -2101.41761275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9708 -0.0014 2.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8110 -90.6403 -82.5949 0.0001 0.0007 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -2101.41761275 Eh
Zero-point correction 0.034819 Eh
Thermal correction to Energy 0.044130 Eh
Thermal correction to Enthalpy 0.045075 Eh
Thermal correction to Gibbs Free Energy -0.001692 Eh
Sum of electronic and zero-point Energies -2101.382794 Eh
Sum of electronic and thermal Energies -2101.373482 Eh
Sum of electronic and thermal Enthalpies -2101.372538 Eh
Sum of electronic and thermal Free Energies -2101.419305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9708 0.0005 2.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8110 -92.3891 -82.5949 0.0000 0.0007 -0.0010

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