GENERAL INFO

Title: 000011243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7371
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: -1036.48033272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2467 -0.9252 0.0000 0.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8773 -39.6577 -44.8122 -1.8702 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1036.48034292 Eh
Zero-point correction 0.060455 Eh
Thermal correction to Energy 0.066533 Eh
Thermal correction to Enthalpy 0.067478 Eh
Thermal correction to Gibbs Free Energy 0.029935 Eh
Sum of electronic and zero-point Energies -1036.419888 Eh
Sum of electronic and thermal Energies -1036.413810 Eh
Sum of electronic and thermal Enthalpies -1036.412865 Eh
Sum of electronic and thermal Free Energies -1036.450408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1452 0.9465 0.0000 0.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1734 -39.1570 -44.8122 0.9908 -0.0001 0.0001

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