GENERAL INFO

Title: 000150251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 3 F 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: -1596.23789785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 2.5786 0.3439 2.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3343 -61.6835 -60.6338 -2.1955 -0.4866 1.0885

JOB |

Energies

Energy Value Units
SCF Done: -1596.23786610 Eh
Zero-point correction 0.066017 Eh
Thermal correction to Energy 0.074279 Eh
Thermal correction to Enthalpy 0.075223 Eh
Thermal correction to Gibbs Free Energy 0.032087 Eh
Sum of electronic and zero-point Energies -1596.171849 Eh
Sum of electronic and thermal Energies -1596.163587 Eh
Sum of electronic and thermal Enthalpies -1596.162643 Eh
Sum of electronic and thermal Free Energies -1596.205779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0893 -2.4849 1.2429 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3979 -59.0713 -61.8823 0.9019 -0.4473 0.4928

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