GENERAL INFO

Title: 000022429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -1074.50753550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8516 0.5745 0.0002 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7777 -46.3748 -52.1735 -0.0149 -0.0001 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1074.50754230 Eh
Zero-point correction 0.065509 Eh
Thermal correction to Energy 0.072216 Eh
Thermal correction to Enthalpy 0.073160 Eh
Thermal correction to Gibbs Free Energy 0.033775 Eh
Sum of electronic and zero-point Energies -1074.442033 Eh
Sum of electronic and thermal Energies -1074.435327 Eh
Sum of electronic and thermal Enthalpies -1074.434382 Eh
Sum of electronic and thermal Free Energies -1074.473767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8310 -0.6372 0.0000 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8301 -46.2348 -52.1735 -0.4807 0.0000 0.0001

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