GENERAL INFO

Title: 000211898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125622
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: -821.446608454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7781 -1.6746 -0.7273 2.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2809 -96.7494 -103.4976 -4.9578 10.1840 -6.4768

JOB |

Energies

Energy Value Units
SCF Done: -821.446588536 Eh
Zero-point correction 0.187760 Eh
Thermal correction to Energy 0.201832 Eh
Thermal correction to Enthalpy 0.202777 Eh
Thermal correction to Gibbs Free Energy 0.143867 Eh
Sum of electronic and zero-point Energies -821.258829 Eh
Sum of electronic and thermal Energies -821.244756 Eh
Sum of electronic and thermal Enthalpies -821.243812 Eh
Sum of electronic and thermal Free Energies -821.302722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7273 0.6693 1.7498 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9987 -100.2411 -98.4339 11.0689 -3.1864 -7.4740

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