GENERAL INFO

Title: 000244865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Cl2F3N3
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: -1574.75486013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1531 0.1001 0.0099 7.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5451 -93.6170 -87.5365 0.5527 -0.0469 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1574.75485927 Eh
Zero-point correction 0.075236 Eh
Thermal correction to Energy 0.087163 Eh
Thermal correction to Enthalpy 0.088107 Eh
Thermal correction to Gibbs Free Energy 0.034963 Eh
Sum of electronic and zero-point Energies -1574.679623 Eh
Sum of electronic and thermal Energies -1574.667697 Eh
Sum of electronic and thermal Enthalpies -1574.666752 Eh
Sum of electronic and thermal Free Energies -1574.719896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1538 0.0092 0.0044 7.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4220 -93.5958 -87.5365 0.8115 0.0345 0.0000

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