GENERAL INFO

Title: 000258705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17FN2O
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: -636.962952890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3287 -1.9060 0.1862 2.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1401 -85.1406 -77.7708 6.8378 2.4842 0.3074

JOB |

Energies

Energy Value Units
SCF Done: -636.962891480 Eh
Zero-point correction 0.258611 Eh
Thermal correction to Energy 0.272410 Eh
Thermal correction to Enthalpy 0.273354 Eh
Thermal correction to Gibbs Free Energy 0.216376 Eh
Sum of electronic and zero-point Energies -636.704280 Eh
Sum of electronic and thermal Energies -636.690482 Eh
Sum of electronic and thermal Enthalpies -636.689537 Eh
Sum of electronic and thermal Free Energies -636.746516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4024 1.7179 -0.7171 2.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1811 -85.2835 -78.5260 -6.8629 -0.6087 2.0057

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