GENERAL INFO

Title: 000031983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 1 N 1 O 3
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: -959.088478450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 -5.9524 0.1478 6.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1456 -131.3136 -107.5090 -13.1821 -0.3797 -1.2036

JOB |

Energies

Energy Value Units
SCF Done: -959.088469492 Eh
Zero-point correction 0.259132 Eh
Thermal correction to Energy 0.277770 Eh
Thermal correction to Enthalpy 0.278714 Eh
Thermal correction to Gibbs Free Energy 0.209356 Eh
Sum of electronic and zero-point Energies -958.829337 Eh
Sum of electronic and thermal Energies -958.810700 Eh
Sum of electronic and thermal Enthalpies -958.809755 Eh
Sum of electronic and thermal Free Energies -958.879114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5334 -6.0888 0.0018 6.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2683 -132.2896 -107.5739 -10.6739 -0.3637 -1.8085

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