GENERAL INFO

Title: 000100832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 3 N 2 O 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: -792.598204234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8334 0.2530 2.7280 3.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4617 -68.2080 -79.5904 0.0614 4.5560 -0.3322

JOB |

Energies

Energy Value Units
SCF Done: -792.598161110 Eh
Zero-point correction 0.159653 Eh
Thermal correction to Energy 0.171321 Eh
Thermal correction to Enthalpy 0.172265 Eh
Thermal correction to Gibbs Free Energy 0.120392 Eh
Sum of electronic and zero-point Energies -792.438508 Eh
Sum of electronic and thermal Energies -792.426840 Eh
Sum of electronic and thermal Enthalpies -792.425896 Eh
Sum of electronic and thermal Free Energies -792.477769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8167 -0.5406 -2.7032 3.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2035 -68.4079 -79.5920 -0.4856 -4.5741 -1.5499

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