GENERAL INFO

Title: 000134271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1075.73141982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8291 0.0003 0.0001 2.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4774 -49.3591 -50.9924 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1075.73141982 Eh
Zero-point correction 0.087793 Eh
Thermal correction to Energy 0.095539 Eh
Thermal correction to Enthalpy 0.096483 Eh
Thermal correction to Gibbs Free Energy 0.054977 Eh
Sum of electronic and zero-point Energies -1075.643627 Eh
Sum of electronic and thermal Energies -1075.635881 Eh
Sum of electronic and thermal Enthalpies -1075.634937 Eh
Sum of electronic and thermal Free Energies -1075.676443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8291 -0.0001 0.0001 2.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2623 -49.3591 -50.9924 -0.0001 0.0000 0.0000

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