GENERAL INFO

Title: 000198641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Cl 2 F 5 N 2
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: -1833.14215790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1613 3.3522 0.0110 3.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3938 -110.6724 -107.2539 6.4404 0.0220 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1833.14219199 Eh
Zero-point correction 0.083529 Eh
Thermal correction to Energy 0.097283 Eh
Thermal correction to Enthalpy 0.098227 Eh
Thermal correction to Gibbs Free Energy 0.042014 Eh
Sum of electronic and zero-point Energies -1833.058663 Eh
Sum of electronic and thermal Energies -1833.044909 Eh
Sum of electronic and thermal Enthalpies -1833.043965 Eh
Sum of electronic and thermal Free Energies -1833.100178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0266 3.3558 -0.0055 3.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8732 -112.0281 -107.2538 -7.7460 0.0187 -0.0008

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