GENERAL INFO

Title: 000193644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 F 3 N 4 O 6
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: -1626.03660542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2293 -1.2639 0.0248 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5332 -168.7376 -172.5144 -1.5533 5.1677 5.8754

JOB |

Energies

Energy Value Units
SCF Done: -1626.03660566 Eh
Zero-point correction 0.339294 Eh
Thermal correction to Energy 0.366784 Eh
Thermal correction to Enthalpy 0.367728 Eh
Thermal correction to Gibbs Free Energy 0.280132 Eh
Sum of electronic and zero-point Energies -1625.697312 Eh
Sum of electronic and thermal Energies -1625.669822 Eh
Sum of electronic and thermal Enthalpies -1625.668878 Eh
Sum of electronic and thermal Free Energies -1625.756473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5488 0.0440 0.2596 2.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3882 -180.2350 -172.7903 -19.6900 -0.5431 6.0853

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