GENERAL INFO

Title: 000136216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 2 F 3
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: -1374.44558322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5801 0.9188 1.3969 1.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8410 -65.9863 -63.5931 -0.7613 -0.4244 -2.0020

JOB |

Energies

Energy Value Units
SCF Done: -1374.44556220 Eh
Zero-point correction 0.087316 Eh
Thermal correction to Energy 0.097280 Eh
Thermal correction to Enthalpy 0.098224 Eh
Thermal correction to Gibbs Free Energy 0.051259 Eh
Sum of electronic and zero-point Energies -1374.358246 Eh
Sum of electronic and thermal Energies -1374.348282 Eh
Sum of electronic and thermal Enthalpies -1374.347338 Eh
Sum of electronic and thermal Free Energies -1374.394303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6301 -1.3075 1.0126 1.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1594 -66.7551 -62.5593 -0.8375 -0.3512 0.6293

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