GENERAL INFO

Title: 000061111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 F 5
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: -1533.48091454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0838 -1.6919 1.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0992 -69.1713 -68.2954 1.2194 1.9132 -0.5702

JOB |

Energies

Energy Value Units
SCF Done: -1533.48082330 Eh
Zero-point correction 0.042626 Eh
Thermal correction to Energy 0.052907 Eh
Thermal correction to Enthalpy 0.053851 Eh
Thermal correction to Gibbs Free Energy 0.005251 Eh
Sum of electronic and zero-point Energies -1533.438197 Eh
Sum of electronic and thermal Energies -1533.427916 Eh
Sum of electronic and thermal Enthalpies -1533.426972 Eh
Sum of electronic and thermal Free Energies -1533.475573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 0.1447 -1.6872 1.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7494 -71.3902 -68.5243 2.6885 1.3010 -1.4453

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