GENERAL INFO

Title: 000132981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 3 N 3 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: -1346.49157496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4577 1.3450 0.5385 10.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9609 -154.8274 -144.8219 1.7637 14.8234 -6.6362

JOB |

Energies

Energy Value Units
SCF Done: -1346.49159873 Eh
Zero-point correction 0.329252 Eh
Thermal correction to Energy 0.355447 Eh
Thermal correction to Enthalpy 0.356391 Eh
Thermal correction to Gibbs Free Energy 0.269838 Eh
Sum of electronic and zero-point Energies -1346.162347 Eh
Sum of electronic and thermal Energies -1346.136152 Eh
Sum of electronic and thermal Enthalpies -1346.135208 Eh
Sum of electronic and thermal Free Energies -1346.221761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3940 1.7660 0.5318 10.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7433 -153.6089 -146.8539 -2.9222 15.8783 -6.8743

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