GENERAL INFO

Title: 000069358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42325
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: -1116.21748223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0495 -2.0653 -1.2226 3.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7041 -59.3607 -56.1423 4.2408 -0.3630 -1.1385

JOB |

Energies

Energy Value Units
SCF Done: -1116.21745885 Eh
Zero-point correction 0.139573 Eh
Thermal correction to Energy 0.148816 Eh
Thermal correction to Enthalpy 0.149760 Eh
Thermal correction to Gibbs Free Energy 0.104736 Eh
Sum of electronic and zero-point Energies -1116.077886 Eh
Sum of electronic and thermal Energies -1116.068643 Eh
Sum of electronic and thermal Enthalpies -1116.067699 Eh
Sum of electronic and thermal Free Energies -1116.112723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8310 -2.4639 0.7332 3.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7142 -57.9918 -55.7264 -4.1698 -0.7670 0.3315

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