GENERAL INFO

Title: 000074970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1036.45952563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5495 -0.0041 0.0010 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9493 -43.8295 -42.6287 -0.0006 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1036.45952561 Eh
Zero-point correction 0.061397 Eh
Thermal correction to Energy 0.066727 Eh
Thermal correction to Enthalpy 0.067671 Eh
Thermal correction to Gibbs Free Energy 0.031887 Eh
Sum of electronic and zero-point Energies -1036.398128 Eh
Sum of electronic and thermal Energies -1036.392799 Eh
Sum of electronic and thermal Enthalpies -1036.391855 Eh
Sum of electronic and thermal Free Energies -1036.427639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.5495 0.0001 2.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8295 -42.2499 -42.6287 0.0004 0.0000 -0.0001

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