GENERAL INFO

Title: 000010489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7557
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: -1116.22095990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1098 -0.0551 -0.6436 0.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3738 -58.1547 -56.0215 6.3473 1.2776 -0.2143

JOB |

Energies

Energy Value Units
SCF Done: -1116.22094379 Eh
Zero-point correction 0.138992 Eh
Thermal correction to Energy 0.148255 Eh
Thermal correction to Enthalpy 0.149199 Eh
Thermal correction to Gibbs Free Energy 0.105011 Eh
Sum of electronic and zero-point Energies -1116.081952 Eh
Sum of electronic and thermal Energies -1116.072689 Eh
Sum of electronic and thermal Enthalpies -1116.071744 Eh
Sum of electronic and thermal Free Energies -1116.115933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 -0.0894 0.6476 0.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2484 -54.3780 -55.8070 -2.4815 0.7439 -0.4517

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