GENERAL INFO

Title: 000126693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 F 1 N 2 O 2
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: -672.784191060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8732 -2.2619 1.2089 2.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3476 -74.1518 -77.9072 -1.1550 0.9299 -1.8870

JOB |

Energies

Energy Value Units
SCF Done: -672.784183202 Eh
Zero-point correction 0.228262 Eh
Thermal correction to Energy 0.244628 Eh
Thermal correction to Enthalpy 0.245572 Eh
Thermal correction to Gibbs Free Energy 0.182882 Eh
Sum of electronic and zero-point Energies -672.555922 Eh
Sum of electronic and thermal Energies -672.539556 Eh
Sum of electronic and thermal Enthalpies -672.538611 Eh
Sum of electronic and thermal Free Energies -672.601301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7878 2.3282 -1.1395 2.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2235 -74.4013 -77.9030 1.0116 -0.8507 -1.7869

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