GENERAL INFO

Title: 000211893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14FNO2
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: -769.771220988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3473 -1.6873 0.1813 3.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3046 -103.7977 -92.7328 -2.4421 -0.1023 1.1979

JOB |

Energies

Energy Value Units
SCF Done: -769.771203453 Eh
Zero-point correction 0.239965 Eh
Thermal correction to Energy 0.254158 Eh
Thermal correction to Enthalpy 0.255102 Eh
Thermal correction to Gibbs Free Energy 0.197239 Eh
Sum of electronic and zero-point Energies -769.531238 Eh
Sum of electronic and thermal Energies -769.517046 Eh
Sum of electronic and thermal Enthalpies -769.516102 Eh
Sum of electronic and thermal Free Energies -769.573965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3359 1.6926 -0.3054 3.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6171 -104.1322 -92.5224 2.6907 0.5165 0.2873

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