GENERAL INFO

Title: 000028766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22828
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: -1116.21274624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7382 1.8044 -1.5590 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9965 -57.5820 -59.5302 -2.6609 0.5168 -1.2735

JOB |

Energies

Energy Value Units
SCF Done: -1116.21271036 Eh
Zero-point correction 0.138715 Eh
Thermal correction to Energy 0.147999 Eh
Thermal correction to Enthalpy 0.148943 Eh
Thermal correction to Gibbs Free Energy 0.104695 Eh
Sum of electronic and zero-point Energies -1116.073996 Eh
Sum of electronic and thermal Energies -1116.064712 Eh
Sum of electronic and thermal Enthalpies -1116.063768 Eh
Sum of electronic and thermal Free Energies -1116.108015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0348 0.0614 2.1365 2.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5148 -58.2731 -56.7137 1.8208 -0.5022 -1.9345

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