GENERAL INFO

Title: 000159475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 1 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: -654.397720745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0823 0.4770 -1.3422 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1672 -74.5508 -79.5323 -0.0220 2.6933 0.4503

JOB |

Energies

Energy Value Units
SCF Done: -654.397735090 Eh
Zero-point correction 0.198285 Eh
Thermal correction to Energy 0.211141 Eh
Thermal correction to Enthalpy 0.212085 Eh
Thermal correction to Gibbs Free Energy 0.159511 Eh
Sum of electronic and zero-point Energies -654.199450 Eh
Sum of electronic and thermal Energies -654.186594 Eh
Sum of electronic and thermal Enthalpies -654.185650 Eh
Sum of electronic and thermal Free Energies -654.238224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0726 -0.1908 1.4319 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8647 -75.0066 -79.3397 -0.4010 -2.0971 -1.4076

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