GENERAL INFO

Title: 000013870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -2108.67080766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.8757 -0.0489 0.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4514 -84.1801 -92.1203 -0.0029 -0.0004 -0.1131

JOB |

Energies

Energy Value Units
SCF Done: -2108.67080767 Eh
Zero-point correction 0.087357 Eh
Thermal correction to Energy 0.097799 Eh
Thermal correction to Enthalpy 0.098743 Eh
Thermal correction to Gibbs Free Energy 0.049776 Eh
Sum of electronic and zero-point Energies -2108.583451 Eh
Sum of electronic and thermal Energies -2108.573009 Eh
Sum of electronic and thermal Enthalpies -2108.572064 Eh
Sum of electronic and thermal Free Energies -2108.621032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.8757 0.0477 0.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4514 -84.0707 -92.1209 0.0036 -0.0001 0.1031

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