GENERAL INFO

Title: 000243409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2F6N2O
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: -1012.58542070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4364 3.4832 0.3669 4.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5086 -97.2374 -83.2908 6.6980 1.1440 -1.6067

JOB |

Energies

Energy Value Units
SCF Done: -1012.58541193 Eh
Zero-point correction 0.084996 Eh
Thermal correction to Energy 0.098202 Eh
Thermal correction to Enthalpy 0.099146 Eh
Thermal correction to Gibbs Free Energy 0.042202 Eh
Sum of electronic and zero-point Energies -1012.500416 Eh
Sum of electronic and thermal Energies -1012.487210 Eh
Sum of electronic and thermal Enthalpies -1012.486266 Eh
Sum of electronic and thermal Free Energies -1012.543210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4139 -3.5176 -0.0623 4.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5068 -98.1974 -83.0860 7.0301 -0.0803 0.0066

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