GENERAL INFO

Title: 000013184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1194.70825234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5023 0.1191 2.1984 2.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0878 -72.9734 -70.2494 0.3822 6.5289 0.2162

JOB |

Energies

Energy Value Units
SCF Done: -1194.70822103 Eh
Zero-point correction 0.195685 Eh
Thermal correction to Energy 0.207620 Eh
Thermal correction to Enthalpy 0.208565 Eh
Thermal correction to Gibbs Free Energy 0.155348 Eh
Sum of electronic and zero-point Energies -1194.512536 Eh
Sum of electronic and thermal Energies -1194.500601 Eh
Sum of electronic and thermal Enthalpies -1194.499656 Eh
Sum of electronic and thermal Free Energies -1194.552873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5762 -0.0354 2.1491 2.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7070 -72.9898 -69.3411 -0.0469 4.8859 0.0005

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