GENERAL INFO

Title: 000295558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15FNOP
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: -1226.66383080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3088 2.9023 -4.8531 5.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5773 -122.5299 -138.6264 24.3104 4.8077 -6.6540

JOB |

Energies

Energy Value Units
SCF Done: -1226.66385839 Eh
Zero-point correction 0.276808 Eh
Thermal correction to Energy 0.294647 Eh
Thermal correction to Enthalpy 0.295591 Eh
Thermal correction to Gibbs Free Energy 0.229944 Eh
Sum of electronic and zero-point Energies -1226.387050 Eh
Sum of electronic and thermal Energies -1226.369212 Eh
Sum of electronic and thermal Enthalpies -1226.368268 Eh
Sum of electronic and thermal Free Energies -1226.433915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2586 2.2766 -5.1886 5.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1585 -123.3203 -136.4765 25.2876 1.9558 -7.5869

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