GENERAL INFO

Title: 000262903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6FNO
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: -575.675773076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8956 2.7911 0.0001 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8094 -48.9676 -71.2537 -4.7022 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -575.675772225 Eh
Zero-point correction 0.128520 Eh
Thermal correction to Energy 0.137779 Eh
Thermal correction to Enthalpy 0.138724 Eh
Thermal correction to Gibbs Free Energy 0.093813 Eh
Sum of electronic and zero-point Energies -575.547252 Eh
Sum of electronic and thermal Energies -575.537993 Eh
Sum of electronic and thermal Enthalpies -575.537049 Eh
Sum of electronic and thermal Free Energies -575.581959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9090 2.7820 0.0001 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9564 -48.9461 -71.2537 -4.5598 -0.0005 0.0002

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