GENERAL INFO

Title: 000259099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13FN2O2
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: -1052.21500167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7465 1.4896 0.0366 3.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3383 -126.6546 -138.9647 22.1344 -0.1416 -0.0440

JOB |

Energies

Energy Value Units
SCF Done: -1052.21500573 Eh
Zero-point correction 0.268333 Eh
Thermal correction to Energy 0.287138 Eh
Thermal correction to Enthalpy 0.288082 Eh
Thermal correction to Gibbs Free Energy 0.217720 Eh
Sum of electronic and zero-point Energies -1051.946673 Eh
Sum of electronic and thermal Energies -1051.927868 Eh
Sum of electronic and thermal Enthalpies -1051.926924 Eh
Sum of electronic and thermal Free Energies -1051.997286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7434 1.4957 0.0012 3.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6366 -126.7094 -138.9668 -21.8978 -0.0365 -0.0341

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