GENERAL INFO

Title: 000270898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5FN2O
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: -591.689834792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7816 1.0020 0.0008 3.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5667 -68.0430 -69.5000 -9.5494 -0.0027 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -591.689803111 Eh
Zero-point correction 0.117455 Eh
Thermal correction to Energy 0.126234 Eh
Thermal correction to Enthalpy 0.127178 Eh
Thermal correction to Gibbs Free Energy 0.083423 Eh
Sum of electronic and zero-point Energies -591.572348 Eh
Sum of electronic and thermal Energies -591.563569 Eh
Sum of electronic and thermal Enthalpies -591.562625 Eh
Sum of electronic and thermal Free Energies -591.606381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8643 -0.6099 0.0008 3.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7088 -66.1577 -69.4999 -9.2109 0.0023 0.0003

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