GENERAL INFO

Title: 000277528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl4
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: -2185.92655987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6029 -0.0872 -1.0631 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6683 -99.5101 -104.4552 -0.1318 -2.4145 -0.1119

JOB |

Energies

Energy Value Units
SCF Done: -2185.92656230 Eh
Zero-point correction 0.121363 Eh
Thermal correction to Energy 0.133902 Eh
Thermal correction to Enthalpy 0.134847 Eh
Thermal correction to Gibbs Free Energy 0.080650 Eh
Sum of electronic and zero-point Energies -2185.805200 Eh
Sum of electronic and thermal Energies -2185.792660 Eh
Sum of electronic and thermal Enthalpies -2185.791716 Eh
Sum of electronic and thermal Free Energies -2185.845912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5618 -0.0013 -1.1621 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0207 -99.5025 -104.3176 -0.0014 -1.1279 0.0192

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