GENERAL INFO

Title: 000060304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 4 N 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: -2106.13365057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1453 0.4035 -4.1140 4.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7554 -86.5482 -87.6280 2.4554 1.0988 0.4932

JOB |

Energies

Energy Value Units
SCF Done: -2106.13366200 Eh
Zero-point correction 0.123419 Eh
Thermal correction to Energy 0.136222 Eh
Thermal correction to Enthalpy 0.137167 Eh
Thermal correction to Gibbs Free Energy 0.079769 Eh
Sum of electronic and zero-point Energies -2106.010243 Eh
Sum of electronic and thermal Energies -2105.997440 Eh
Sum of electronic and thermal Enthalpies -2105.996495 Eh
Sum of electronic and thermal Free Energies -2106.053893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0764 -0.2341 4.1457 4.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8212 -86.4318 -86.7147 -2.1879 -0.9486 0.5187

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