GENERAL INFO

Title: 000074000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 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: -1229.17523924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5067 1.0923 0.3794 2.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1941 -68.7364 -74.2136 2.5210 3.1694 -3.7821

JOB |

Energies

Energy Value Units
SCF Done: -1229.17517755 Eh
Zero-point correction 0.136122 Eh
Thermal correction to Energy 0.145641 Eh
Thermal correction to Enthalpy 0.146585 Eh
Thermal correction to Gibbs Free Energy 0.098966 Eh
Sum of electronic and zero-point Energies -1229.039056 Eh
Sum of electronic and thermal Energies -1229.029536 Eh
Sum of electronic and thermal Enthalpies -1229.028592 Eh
Sum of electronic and thermal Free Energies -1229.076212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4873 -1.1918 0.1291 2.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7833 -70.2110 -72.5037 2.2049 -2.2099 4.4437

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