GENERAL INFO

Title: 000146844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 F 5 N 3 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: -1234.11379854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2586 5.4693 -2.3138 8.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4736 -125.0315 -114.2280 19.3470 -7.9775 -1.5994

JOB |

Energies

Energy Value Units
SCF Done: -1234.11379915 Eh
Zero-point correction 0.143438 Eh
Thermal correction to Energy 0.161150 Eh
Thermal correction to Enthalpy 0.162094 Eh
Thermal correction to Gibbs Free Energy 0.096046 Eh
Sum of electronic and zero-point Energies -1233.970362 Eh
Sum of electronic and thermal Energies -1233.952649 Eh
Sum of electronic and thermal Enthalpies -1233.951705 Eh
Sum of electronic and thermal Free Energies -1234.017754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3181 5.4136 2.2828 8.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2839 -124.8317 -114.0744 -19.6105 -7.8141 1.7431

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