GENERAL INFO

Title: 000154121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 F 1 N 5 O 2
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: -1562.89636593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0933 -4.6854 -2.5605 7.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9164 -192.8634 -217.8075 -6.1805 -23.2606 -3.2974

JOB |

Energies

Energy Value Units
SCF Done: -1562.89636944 Eh
Zero-point correction 0.409907 Eh
Thermal correction to Energy 0.440529 Eh
Thermal correction to Enthalpy 0.441473 Eh
Thermal correction to Gibbs Free Energy 0.344705 Eh
Sum of electronic and zero-point Energies -1562.486463 Eh
Sum of electronic and thermal Energies -1562.455841 Eh
Sum of electronic and thermal Enthalpies -1562.454897 Eh
Sum of electronic and thermal Free Energies -1562.551664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5735 -4.4309 1.9379 7.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9081 -193.2475 -210.9855 6.1358 -26.8948 1.4877

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