GENERAL INFO

Title: 000039408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -730.508097573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8178 0.4774 0.8037 2.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2509 -90.5157 -89.9345 -10.2122 -11.5637 4.3998

JOB |

Energies

Energy Value Units
SCF Done: -730.508105126 Eh
Zero-point correction 0.209499 Eh
Thermal correction to Energy 0.224234 Eh
Thermal correction to Enthalpy 0.225178 Eh
Thermal correction to Gibbs Free Energy 0.165537 Eh
Sum of electronic and zero-point Energies -730.298606 Eh
Sum of electronic and thermal Energies -730.283871 Eh
Sum of electronic and thermal Enthalpies -730.282927 Eh
Sum of electronic and thermal Free Energies -730.342568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8256 0.5295 -0.7520 2.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9111 -89.9631 -90.2588 10.9823 -10.6077 -4.4867

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