GENERAL INFO

Title: 000270395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4FNO
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: -422.185186383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1212 1.2631 0.0000 5.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0572 -41.2623 -46.9677 3.2054 -0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -422.185185739 Eh
Zero-point correction 0.082193 Eh
Thermal correction to Energy 0.088304 Eh
Thermal correction to Enthalpy 0.089248 Eh
Thermal correction to Gibbs Free Energy 0.051964 Eh
Sum of electronic and zero-point Energies -422.102993 Eh
Sum of electronic and thermal Energies -422.096882 Eh
Sum of electronic and thermal Enthalpies -422.095938 Eh
Sum of electronic and thermal Free Energies -422.133221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1250 -1.2474 0.0000 5.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5071 -41.2628 -46.9677 3.1564 0.0006 -0.0007

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