GENERAL INFO

Title: 000028765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1
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: -655.614012639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7326 -1.7460 -0.0554 2.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0356 -43.4594 -45.5826 -3.0479 -0.0255 -0.0547

JOB |

Energies

Energy Value Units
SCF Done: -655.614022385 Eh
Zero-point correction 0.124555 Eh
Thermal correction to Energy 0.132806 Eh
Thermal correction to Enthalpy 0.133750 Eh
Thermal correction to Gibbs Free Energy 0.091736 Eh
Sum of electronic and zero-point Energies -655.489467 Eh
Sum of electronic and thermal Energies -655.481216 Eh
Sum of electronic and thermal Enthalpies -655.480272 Eh
Sum of electronic and thermal Free Energies -655.522286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1824 1.1361 0.0035 2.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5078 -41.5311 -45.5807 -1.7873 0.0049 -0.0122

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