GENERAL INFO

Title: 000025717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -1956.46104895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3373 0.0000 0.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5950 -73.7940 -64.8110 0.0000 -2.5752 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1956.46117879 Eh
Zero-point correction 0.065826 Eh
Thermal correction to Energy 0.074270 Eh
Thermal correction to Enthalpy 0.075215 Eh
Thermal correction to Gibbs Free Energy 0.030849 Eh
Sum of electronic and zero-point Energies -1956.395353 Eh
Sum of electronic and thermal Energies -1956.386908 Eh
Sum of electronic and thermal Enthalpies -1956.385964 Eh
Sum of electronic and thermal Free Energies -1956.430329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3371 0.0000 0.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1291 -73.7814 -64.2766 -0.0001 1.2861 0.0000

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