GENERAL INFO

Title: 000122187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 F 1 N 1 O 1
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: -852.801879418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4814 1.8349 0.7987 2.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9015 -108.8489 -118.7648 14.9233 -0.7204 1.6130

JOB |

Energies

Energy Value Units
SCF Done: -852.801851481 Eh
Zero-point correction 0.368474 Eh
Thermal correction to Energy 0.388549 Eh
Thermal correction to Enthalpy 0.389493 Eh
Thermal correction to Gibbs Free Energy 0.318633 Eh
Sum of electronic and zero-point Energies -852.433377 Eh
Sum of electronic and thermal Energies -852.413303 Eh
Sum of electronic and thermal Enthalpies -852.412359 Eh
Sum of electronic and thermal Free Energies -852.483219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4476 1.8356 -0.8166 2.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2491 -109.6771 -118.7678 -15.1826 -0.1327 -1.9862

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