GENERAL INFO

Title: 000285401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14FN3O4
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: -1143.52827504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0913 -2.1333 -1.3325 8.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6356 -125.0061 -132.3625 15.2662 12.6240 -3.9113

JOB |

Energies

Energy Value Units
SCF Done: -1143.52829232 Eh
Zero-point correction 0.273170 Eh
Thermal correction to Energy 0.294561 Eh
Thermal correction to Enthalpy 0.295505 Eh
Thermal correction to Gibbs Free Energy 0.218279 Eh
Sum of electronic and zero-point Energies -1143.255123 Eh
Sum of electronic and thermal Energies -1143.233732 Eh
Sum of electronic and thermal Enthalpies -1143.232787 Eh
Sum of electronic and thermal Free Energies -1143.310013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0744 -2.0760 1.5146 8.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7449 -123.9228 -133.2192 -13.4208 14.1540 2.9544

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