GENERAL INFO

Title: 000010035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -581.604350035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6745 -1.9350 -1.5699 4.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6183 -72.5370 -71.8214 18.1923 3.3032 -1.3326

JOB |

Energies

Energy Value Units
SCF Done: -581.604344526 Eh
Zero-point correction 0.237094 Eh
Thermal correction to Energy 0.251931 Eh
Thermal correction to Enthalpy 0.252875 Eh
Thermal correction to Gibbs Free Energy 0.191941 Eh
Sum of electronic and zero-point Energies -581.367251 Eh
Sum of electronic and thermal Energies -581.352413 Eh
Sum of electronic and thermal Enthalpies -581.351469 Eh
Sum of electronic and thermal Free Energies -581.412404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6776 -2.0147 1.4586 4.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1897 -72.9344 -71.5898 -18.2570 1.2988 1.0955

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