GENERAL INFO

Title: 000233300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Cl4N2
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: -2140.72045833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7413 0.0000 1.6446 1.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4020 -95.6647 -88.4341 0.0007 5.7813 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2140.72046685 Eh
Zero-point correction 0.064392 Eh
Thermal correction to Energy 0.075005 Eh
Thermal correction to Enthalpy 0.075949 Eh
Thermal correction to Gibbs Free Energy 0.025206 Eh
Sum of electronic and zero-point Energies -2140.656075 Eh
Sum of electronic and thermal Energies -2140.645462 Eh
Sum of electronic and thermal Enthalpies -2140.644518 Eh
Sum of electronic and thermal Free Energies -2140.695261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8003 0.0000 1.6167 1.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1158 -95.6645 -87.5790 0.0002 -5.8527 -0.0001

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