GENERAL INFO

Title: 000193319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 2 O 1
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: -900.922595530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2762 -6.3361 -1.0926 6.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3389 -124.2770 -112.6365 -7.0273 3.1225 2.5440

JOB |

Energies

Energy Value Units
SCF Done: -900.922588606 Eh
Zero-point correction 0.251903 Eh
Thermal correction to Energy 0.268294 Eh
Thermal correction to Enthalpy 0.269238 Eh
Thermal correction to Gibbs Free Energy 0.207596 Eh
Sum of electronic and zero-point Energies -900.670685 Eh
Sum of electronic and thermal Energies -900.654295 Eh
Sum of electronic and thermal Enthalpies -900.653351 Eh
Sum of electronic and thermal Free Energies -900.714993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0987 6.3444 1.0746 6.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0309 -123.5965 -112.4273 7.5807 -3.6637 2.3450

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