GENERAL INFO

Title: 000141934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1116.21300804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9959 -0.0206 2.6275 2.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9098 -60.3702 -57.4877 -0.0103 -3.5234 0.0364

JOB |

Energies

Energy Value Units
SCF Done: -1116.21303506 Eh
Zero-point correction 0.138961 Eh
Thermal correction to Energy 0.148280 Eh
Thermal correction to Enthalpy 0.149225 Eh
Thermal correction to Gibbs Free Energy 0.104110 Eh
Sum of electronic and zero-point Energies -1116.074074 Eh
Sum of electronic and thermal Energies -1116.064755 Eh
Sum of electronic and thermal Enthalpies -1116.063810 Eh
Sum of electronic and thermal Free Energies -1116.108925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2006 -0.0035 2.5406 2.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8566 -60.3699 -56.1018 -0.0036 2.6807 -0.0034

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