GENERAL INFO

Title: 000211896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9FN2O2
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: -821.445511835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0075 1.1642 -0.1991 1.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5116 -100.7610 -95.7266 -5.7975 -9.4168 -7.4491

JOB |

Energies

Energy Value Units
SCF Done: -821.445539301 Eh
Zero-point correction 0.187730 Eh
Thermal correction to Energy 0.201784 Eh
Thermal correction to Enthalpy 0.202728 Eh
Thermal correction to Gibbs Free Energy 0.144118 Eh
Sum of electronic and zero-point Energies -821.257810 Eh
Sum of electronic and thermal Energies -821.243755 Eh
Sum of electronic and thermal Enthalpies -821.242811 Eh
Sum of electronic and thermal Free Energies -821.301421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0478 -0.5468 1.0068 1.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7532 -107.0694 -91.1094 10.7993 2.2822 3.0530

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