GENERAL INFO

Title: 000143356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1155.46691827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1044 1.5998 -1.9951 2.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2899 -68.3209 -63.7752 -2.1074 -6.4660 -1.3431

JOB |

Energies

Energy Value Units
SCF Done: -1155.46689315 Eh
Zero-point correction 0.168144 Eh
Thermal correction to Energy 0.178601 Eh
Thermal correction to Enthalpy 0.179546 Eh
Thermal correction to Gibbs Free Energy 0.130493 Eh
Sum of electronic and zero-point Energies -1155.298749 Eh
Sum of electronic and thermal Energies -1155.288292 Eh
Sum of electronic and thermal Enthalpies -1155.287347 Eh
Sum of electronic and thermal Free Energies -1155.336400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1312 -1.0457 2.3209 2.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9292 -67.6822 -62.4132 4.4757 4.4706 0.5667

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