GENERAL INFO

Title: 000054990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 F 6 N 2 O 1
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: -1094.64649972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6955 0.4872 -5.0589 5.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9573 -124.1118 -96.3032 -7.4960 -4.5123 -0.7824

JOB |

Energies

Energy Value Units
SCF Done: -1094.64651635 Eh
Zero-point correction 0.207983 Eh
Thermal correction to Energy 0.226311 Eh
Thermal correction to Enthalpy 0.227255 Eh
Thermal correction to Gibbs Free Energy 0.157064 Eh
Sum of electronic and zero-point Energies -1094.438534 Eh
Sum of electronic and thermal Energies -1094.420206 Eh
Sum of electronic and thermal Enthalpies -1094.419262 Eh
Sum of electronic and thermal Free Energies -1094.489452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1882 1.9147 -4.5004 5.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3816 -119.9631 -96.7566 -8.5476 -3.9282 -6.4959

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