GENERAL INFO

Title: 000294959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185853
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: -578.083462654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3269 -4.0221 0.5044 4.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6543 -64.2886 -72.6611 5.7225 -0.7090 -0.5256

JOB |

Energies

Energy Value Units
SCF Done: -578.083463900 Eh
Zero-point correction 0.172258 Eh
Thermal correction to Energy 0.183592 Eh
Thermal correction to Enthalpy 0.184537 Eh
Thermal correction to Gibbs Free Energy 0.133880 Eh
Sum of electronic and zero-point Energies -577.911206 Eh
Sum of electronic and thermal Energies -577.899872 Eh
Sum of electronic and thermal Enthalpies -577.898927 Eh
Sum of electronic and thermal Free Energies -577.949584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3797 4.0227 -0.0529 4.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0028 -64.3737 -72.6391 5.5117 -0.1546 -0.4734

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