GENERAL INFO

Title: 000263350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H15FN4O4
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: -1503.16759621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3245 2.4701 -1.5184 10.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7844 -169.8874 -184.7108 11.7145 1.1409 3.5676

JOB |

Energies

Energy Value Units
SCF Done: -1503.16755759 Eh
Zero-point correction 0.335348 Eh
Thermal correction to Energy 0.361206 Eh
Thermal correction to Enthalpy 0.362151 Eh
Thermal correction to Gibbs Free Energy 0.276123 Eh
Sum of electronic and zero-point Energies -1502.832210 Eh
Sum of electronic and thermal Energies -1502.806351 Eh
Sum of electronic and thermal Enthalpies -1502.805407 Eh
Sum of electronic and thermal Free Energies -1502.891435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3682 2.5250 -1.0622 10.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4729 -170.1844 -184.6547 11.6634 2.9416 3.4644

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