GENERAL INFO

Title: 000245496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FNO
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: -578.089643075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7812 -2.3604 0.0323 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9454 -67.4122 -72.3651 18.1434 -0.2302 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -578.089644998 Eh
Zero-point correction 0.170968 Eh
Thermal correction to Energy 0.182105 Eh
Thermal correction to Enthalpy 0.183049 Eh
Thermal correction to Gibbs Free Energy 0.133459 Eh
Sum of electronic and zero-point Energies -577.918677 Eh
Sum of electronic and thermal Energies -577.907540 Eh
Sum of electronic and thermal Enthalpies -577.906596 Eh
Sum of electronic and thermal Free Energies -577.956186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8523 -2.3358 0.0040 2.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8855 -68.5891 -72.3646 18.0273 -0.0104 0.0024

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