GENERAL INFO

Title: 000262905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13FN2
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: -635.509747753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9855 2.7904 -0.2256 4.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2247 -69.5071 -85.0428 -4.3007 -5.3885 4.3589

JOB |

Energies

Energy Value Units
SCF Done: -635.509672677 Eh
Zero-point correction 0.219024 Eh
Thermal correction to Energy 0.232254 Eh
Thermal correction to Enthalpy 0.233199 Eh
Thermal correction to Gibbs Free Energy 0.179189 Eh
Sum of electronic and zero-point Energies -635.290649 Eh
Sum of electronic and thermal Energies -635.277418 Eh
Sum of electronic and thermal Enthalpies -635.276474 Eh
Sum of electronic and thermal Free Energies -635.330484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9317 2.4533 -1.4623 4.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0233 -68.1148 -85.4105 -5.8436 -3.2993 -1.1428

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