GENERAL INFO

Title: 000117943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1076.96682551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -0.8685 -0.0209 0.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1673 -49.5550 -49.4577 2.6875 -0.1269 0.0390

JOB |

Energies

Energy Value Units
SCF Done: -1076.96683650 Eh
Zero-point correction 0.111480 Eh
Thermal correction to Energy 0.119327 Eh
Thermal correction to Enthalpy 0.120271 Eh
Thermal correction to Gibbs Free Energy 0.079020 Eh
Sum of electronic and zero-point Energies -1076.855356 Eh
Sum of electronic and thermal Energies -1076.847510 Eh
Sum of electronic and thermal Enthalpies -1076.846566 Eh
Sum of electronic and thermal Free Energies -1076.887816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0884 0.8876 -0.0023 0.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6678 -48.8098 -49.4562 -1.3133 -0.0003 0.0021

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