GENERAL INFO

Title: 000251904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11FN2O
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: -709.399079339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2155 4.7597 -2.6283 5.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7724 -80.8455 -87.9011 6.7195 -3.4019 -3.8989

JOB |

Energies

Energy Value Units
SCF Done: -709.399105819 Eh
Zero-point correction 0.198293 Eh
Thermal correction to Energy 0.211945 Eh
Thermal correction to Enthalpy 0.212889 Eh
Thermal correction to Gibbs Free Energy 0.156281 Eh
Sum of electronic and zero-point Energies -709.200812 Eh
Sum of electronic and thermal Energies -709.187161 Eh
Sum of electronic and thermal Enthalpies -709.186217 Eh
Sum of electronic and thermal Free Energies -709.242824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2459 5.4244 -0.0228 5.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8763 -79.4355 -89.5481 7.3114 -0.0308 0.0066

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