GENERAL INFO

Title: 000136881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1114.96942346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0072 -0.0002 3.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4358 -58.9162 -55.9167 0.0001 -1.1638 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1114.96933815 Eh
Zero-point correction 0.116018 Eh
Thermal correction to Energy 0.124699 Eh
Thermal correction to Enthalpy 0.125643 Eh
Thermal correction to Gibbs Free Energy 0.082364 Eh
Sum of electronic and zero-point Energies -1114.853320 Eh
Sum of electronic and thermal Energies -1114.844639 Eh
Sum of electronic and thermal Enthalpies -1114.843695 Eh
Sum of electronic and thermal Free Energies -1114.886974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0076 0.0000 3.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9974 -56.7454 -55.3558 0.0000 -1.1451 0.0000

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