GENERAL INFO

Title: 000246008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2ClF3N2O2
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: -1210.41558618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6667 -1.4279 -0.2084 1.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6767 -90.8230 -79.3663 0.5592 0.1993 -1.8884

JOB |

Energies

Energy Value Units
SCF Done: -1210.41551874 Eh
Zero-point correction 0.078028 Eh
Thermal correction to Energy 0.089398 Eh
Thermal correction to Enthalpy 0.090342 Eh
Thermal correction to Gibbs Free Energy 0.039437 Eh
Sum of electronic and zero-point Energies -1210.337491 Eh
Sum of electronic and thermal Energies -1210.326121 Eh
Sum of electronic and thermal Enthalpies -1210.325176 Eh
Sum of electronic and thermal Free Energies -1210.376082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4680 -1.5195 0.0029 1.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0910 -90.3159 -79.0615 1.1084 0.0126 0.0021

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