GENERAL INFO

Title: 000069937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -1556.98045580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -1.3929 -1.6953 2.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8363 -53.2324 -55.3129 -0.5999 -0.1861 0.9626

JOB |

Energies

Energy Value Units
SCF Done: -1556.98044988 Eh
Zero-point correction 0.038529 Eh
Thermal correction to Energy 0.045346 Eh
Thermal correction to Enthalpy 0.046290 Eh
Thermal correction to Gibbs Free Energy 0.006079 Eh
Sum of electronic and zero-point Energies -1556.941921 Eh
Sum of electronic and thermal Energies -1556.935104 Eh
Sum of electronic and thermal Enthalpies -1556.934160 Eh
Sum of electronic and thermal Free Energies -1556.974370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1859 -1.3812 -1.6948 2.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8857 -52.9313 -55.6665 -0.1886 0.0628 1.0063

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