GENERAL INFO

Title: 000040190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -2151.54532621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8966 0.8640 -2.1315 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8668 -107.5067 -97.0737 -1.7755 10.3036 3.6143

JOB |

Energies

Energy Value Units
SCF Done: -2151.54534618 Eh
Zero-point correction 0.186661 Eh
Thermal correction to Energy 0.199721 Eh
Thermal correction to Enthalpy 0.200666 Eh
Thermal correction to Gibbs Free Energy 0.145068 Eh
Sum of electronic and zero-point Energies -2151.358685 Eh
Sum of electronic and thermal Energies -2151.345625 Eh
Sum of electronic and thermal Enthalpies -2151.344681 Eh
Sum of electronic and thermal Free Energies -2151.400278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 -1.1319 1.9239 2.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0467 -107.8769 -94.9330 3.0457 -8.8406 1.2968

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