GENERAL INFO

Title: 000030191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 4
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: -1955.22606603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9650 -0.0097 -2.4640 2.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5337 -70.3597 -63.5802 -0.0013 -0.2590 0.0277

JOB |

Energies

Energy Value Units
SCF Done: -1955.22606487 Eh
Zero-point correction 0.042380 Eh
Thermal correction to Energy 0.050464 Eh
Thermal correction to Enthalpy 0.051408 Eh
Thermal correction to Gibbs Free Energy 0.007174 Eh
Sum of electronic and zero-point Energies -1955.183685 Eh
Sum of electronic and thermal Energies -1955.175601 Eh
Sum of electronic and thermal Enthalpies -1955.174657 Eh
Sum of electronic and thermal Free Energies -1955.218891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9327 0.0010 -2.4765 2.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4137 -70.3598 -62.8871 -0.0001 -0.4369 -0.0019

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