GENERAL INFO

Title: 000178867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 F 1 N 2 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: -1320.22741957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0940 1.9199 -0.4352 2.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9168 -139.5562 -160.3022 19.0989 4.4284 -10.2532

JOB |

Energies

Energy Value Units
SCF Done: -1320.22739190 Eh
Zero-point correction 0.356505 Eh
Thermal correction to Energy 0.382112 Eh
Thermal correction to Enthalpy 0.383056 Eh
Thermal correction to Gibbs Free Energy 0.297886 Eh
Sum of electronic and zero-point Energies -1319.870886 Eh
Sum of electronic and thermal Energies -1319.845280 Eh
Sum of electronic and thermal Enthalpies -1319.844336 Eh
Sum of electronic and thermal Free Energies -1319.929505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5472 2.3950 -0.3585 2.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0317 -130.7992 -161.8269 11.1251 7.7712 -7.5166

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