GENERAL INFO

Title: 000024233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16784
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: -1076.96350812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 3.3572 3.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7729 -53.6708 -50.7033 3.9662 -0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1076.96351128 Eh
Zero-point correction 0.111699 Eh
Thermal correction to Energy 0.119456 Eh
Thermal correction to Enthalpy 0.120400 Eh
Thermal correction to Gibbs Free Energy 0.079081 Eh
Sum of electronic and zero-point Energies -1076.851812 Eh
Sum of electronic and thermal Energies -1076.844056 Eh
Sum of electronic and thermal Enthalpies -1076.843111 Eh
Sum of electronic and thermal Free Energies -1076.884430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0001 3.3569 3.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8715 -49.5723 -49.1193 3.2885 -0.0008 0.0004

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