GENERAL INFO

Title: 000215506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22FNO
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: -889.645575068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4291 2.1588 -0.1337 2.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8753 -111.8421 -128.4579 1.5627 1.1003 5.9515

JOB |

Energies

Energy Value Units
SCF Done: -889.645595038 Eh
Zero-point correction 0.350510 Eh
Thermal correction to Energy 0.370781 Eh
Thermal correction to Enthalpy 0.371725 Eh
Thermal correction to Gibbs Free Energy 0.298953 Eh
Sum of electronic and zero-point Energies -889.295085 Eh
Sum of electronic and thermal Energies -889.274814 Eh
Sum of electronic and thermal Enthalpies -889.273870 Eh
Sum of electronic and thermal Free Energies -889.346642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4568 0.2706 2.1272 2.5924

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7122 -128.5829 -111.4959 -1.3401 1.5214 -5.6905

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