GENERAL INFO

Title: 000012353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12823
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: -1116.21007197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.3090 -0.0002 2.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4142 -56.5605 -56.3011 -0.0071 -0.0015 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1116.21007197 Eh
Zero-point correction 0.141216 Eh
Thermal correction to Energy 0.150381 Eh
Thermal correction to Enthalpy 0.151326 Eh
Thermal correction to Gibbs Free Energy 0.104965 Eh
Sum of electronic and zero-point Energies -1116.068856 Eh
Sum of electronic and thermal Energies -1116.059691 Eh
Sum of electronic and thermal Enthalpies -1116.058746 Eh
Sum of electronic and thermal Free Energies -1116.105107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.3090 -0.0002 2.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4142 -56.0313 -56.3011 -0.0006 -0.0015 -0.0012

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