GENERAL INFO

Title: 000025281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17612
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: -1955.22414736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4337 -0.3904 -1.8680 1.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0771 -67.8740 -66.9753 -0.0471 -3.9792 0.8549

JOB |

Energies

Energy Value Units
SCF Done: -1955.22413505 Eh
Zero-point correction 0.042574 Eh
Thermal correction to Energy 0.050745 Eh
Thermal correction to Enthalpy 0.051689 Eh
Thermal correction to Gibbs Free Energy 0.007145 Eh
Sum of electronic and zero-point Energies -1955.181561 Eh
Sum of electronic and thermal Energies -1955.173390 Eh
Sum of electronic and thermal Enthalpies -1955.172446 Eh
Sum of electronic and thermal Free Energies -1955.216990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5707 -0.5266 1.7965 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5522 -67.6174 -66.4395 0.0820 -3.6441 -1.3462

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