GENERAL INFO

Title: 000214247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22FNO
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: -813.552656051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7413 -1.2122 -2.4009 6.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9646 -103.6988 -108.9913 2.9269 1.4920 2.8444

JOB |

Energies

Energy Value Units
SCF Done: -813.552600533 Eh
Zero-point correction 0.342584 Eh
Thermal correction to Energy 0.359909 Eh
Thermal correction to Enthalpy 0.360853 Eh
Thermal correction to Gibbs Free Energy 0.295823 Eh
Sum of electronic and zero-point Energies -813.210017 Eh
Sum of electronic and thermal Energies -813.192692 Eh
Sum of electronic and thermal Enthalpies -813.191747 Eh
Sum of electronic and thermal Free Energies -813.256778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7914 -1.4569 2.1298 6.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9577 -102.0808 -110.0659 -2.0891 1.0685 -1.2940

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