GENERAL INFO

Title: 000013153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 4 O 1
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: -2029.16387653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5007 0.3018 0.0404 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2946 -73.0655 -71.4607 1.4225 -0.4901 0.1407

JOB |

Energies

Energy Value Units
SCF Done: -2029.16388339 Eh
Zero-point correction 0.023190 Eh
Thermal correction to Energy 0.031920 Eh
Thermal correction to Enthalpy 0.032864 Eh
Thermal correction to Gibbs Free Energy -0.014019 Eh
Sum of electronic and zero-point Energies -2029.140693 Eh
Sum of electronic and thermal Energies -2029.131963 Eh
Sum of electronic and thermal Enthalpies -2029.131019 Eh
Sum of electronic and thermal Free Energies -2029.177902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2610 -1.1065 -0.0929 2.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4648 -74.5755 -71.6433 -2.4744 0.0547 -0.5203

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