GENERAL INFO

Title: 000174121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 1 N 3 O 3
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: -1030.40826863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2463 5.6579 -0.4048 9.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9913 -120.3999 -122.5317 0.9452 3.5519 -3.4605

JOB |

Energies

Energy Value Units
SCF Done: -1030.40821010 Eh
Zero-point correction 0.267820 Eh
Thermal correction to Energy 0.285717 Eh
Thermal correction to Enthalpy 0.286661 Eh
Thermal correction to Gibbs Free Energy 0.221010 Eh
Sum of electronic and zero-point Energies -1030.140390 Eh
Sum of electronic and thermal Energies -1030.122493 Eh
Sum of electronic and thermal Enthalpies -1030.121549 Eh
Sum of electronic and thermal Free Energies -1030.187200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2469 -5.6712 0.1179 9.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5459 -119.5567 -123.1557 1.0870 -3.6293 3.0302

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