GENERAL INFO

Title: 000248674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12FNO
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: -579.266742438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0268 -1.5710 0.6148 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3322 -62.3855 -70.7846 7.3602 2.1941 0.0509

JOB |

Energies

Energy Value Units
SCF Done: -579.266773005 Eh
Zero-point correction 0.193761 Eh
Thermal correction to Energy 0.205606 Eh
Thermal correction to Enthalpy 0.206550 Eh
Thermal correction to Gibbs Free Energy 0.157288 Eh
Sum of electronic and zero-point Energies -579.073012 Eh
Sum of electronic and thermal Energies -579.061167 Eh
Sum of electronic and thermal Enthalpies -579.060223 Eh
Sum of electronic and thermal Free Energies -579.109485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0188 1.4800 -0.8307 2.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8748 -62.2651 -70.6820 -7.5321 -1.0625 -0.6810

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