GENERAL INFO

Title: 000096921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 2 N 2 O 4
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: -1148.05571367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 -1.7980 -5.1692 5.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4101 -136.0342 -125.7524 -12.2934 5.6074 1.9002

JOB |

Energies

Energy Value Units
SCF Done: -1148.05576723 Eh
Zero-point correction 0.219898 Eh
Thermal correction to Energy 0.238757 Eh
Thermal correction to Enthalpy 0.239701 Eh
Thermal correction to Gibbs Free Energy 0.169553 Eh
Sum of electronic and zero-point Energies -1147.835869 Eh
Sum of electronic and thermal Energies -1147.817010 Eh
Sum of electronic and thermal Enthalpies -1147.816066 Eh
Sum of electronic and thermal Free Energies -1147.886214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7472 -0.9442 -5.4076 5.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0966 -135.8274 -125.4194 -12.8720 3.0923 -0.0958

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