GENERAL INFO

Title: 000113179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 F 3 N 3 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: -1302.49238048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1381 1.2572 1.1943 5.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5073 -156.9336 -129.0116 -1.9611 -5.4718 -0.9609

JOB |

Energies

Energy Value Units
SCF Done: -1302.49235374 Eh
Zero-point correction 0.226954 Eh
Thermal correction to Energy 0.248058 Eh
Thermal correction to Enthalpy 0.249002 Eh
Thermal correction to Gibbs Free Energy 0.175608 Eh
Sum of electronic and zero-point Energies -1302.265400 Eh
Sum of electronic and thermal Energies -1302.244296 Eh
Sum of electronic and thermal Enthalpies -1302.243351 Eh
Sum of electronic and thermal Free Energies -1302.316746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7439 2.5982 -0.3891 5.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2922 -155.6474 -131.4526 2.1463 -5.3130 -7.7197

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