GENERAL INFO

Title: 000211818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13FN2O2
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: -747.710718771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8217 1.6119 0.6141 3.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7533 -91.8196 -91.6894 -1.7120 3.4743 -3.8566

JOB |

Energies

Energy Value Units
SCF Done: -747.710743005 Eh
Zero-point correction 0.219080 Eh
Thermal correction to Energy 0.234293 Eh
Thermal correction to Enthalpy 0.235237 Eh
Thermal correction to Gibbs Free Energy 0.174353 Eh
Sum of electronic and zero-point Energies -747.491663 Eh
Sum of electronic and thermal Energies -747.476450 Eh
Sum of electronic and thermal Enthalpies -747.475506 Eh
Sum of electronic and thermal Free Energies -747.536390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7413 1.8263 -0.2967 3.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7900 -95.5627 -88.3703 0.4190 3.5763 -1.7694

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