GENERAL INFO

Title: 000286113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Cl4
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: -2111.07176761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.0431 0.0000 4.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3645 -91.6043 -88.6554 -0.0011 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2111.07176761 Eh
Zero-point correction 0.135695 Eh
Thermal correction to Energy 0.146361 Eh
Thermal correction to Enthalpy 0.147305 Eh
Thermal correction to Gibbs Free Energy 0.099007 Eh
Sum of electronic and zero-point Energies -2110.936073 Eh
Sum of electronic and thermal Energies -2110.925407 Eh
Sum of electronic and thermal Enthalpies -2110.924463 Eh
Sum of electronic and thermal Free Energies -2110.972760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.0431 0.0000 4.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3645 -89.1435 -88.6554 0.0000 -0.0003 0.0000

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