GENERAL INFO

Title: 000008881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1037.70858792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.6656 -0.0088 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9832 -44.1713 -42.3382 0.0133 3.7206 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1037.70855374 Eh
Zero-point correction 0.085235 Eh
Thermal correction to Energy 0.091347 Eh
Thermal correction to Enthalpy 0.092291 Eh
Thermal correction to Gibbs Free Energy 0.053945 Eh
Sum of electronic and zero-point Energies -1037.623319 Eh
Sum of electronic and thermal Energies -1037.617207 Eh
Sum of electronic and thermal Enthalpies -1037.616263 Eh
Sum of electronic and thermal Free Energies -1037.654609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.6656 0.0004 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7943 -43.1722 -41.5280 -0.0004 2.3179 -0.0008

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