GENERAL INFO

Title: 000132237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 F 4 N 5 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: -1553.73894321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2199 0.2897 4.3356 4.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3394 -167.0258 -174.4035 -6.7276 -12.7794 8.9210

JOB |

Energies

Energy Value Units
SCF Done: -1553.73896051 Eh
Zero-point correction 0.309424 Eh
Thermal correction to Energy 0.337335 Eh
Thermal correction to Enthalpy 0.338279 Eh
Thermal correction to Gibbs Free Energy 0.246671 Eh
Sum of electronic and zero-point Energies -1553.429537 Eh
Sum of electronic and thermal Energies -1553.401625 Eh
Sum of electronic and thermal Enthalpies -1553.400681 Eh
Sum of electronic and thermal Free Energies -1553.492289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1870 1.0834 4.2174 4.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8422 -171.2999 -173.9868 -6.6842 -15.2918 3.3369

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