GENERAL INFO

Title: 000024795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -885.132210285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8728 2.5138 2.2965 6.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8117 -118.9615 -104.8484 13.0576 7.9082 -0.5548

JOB |

Energies

Energy Value Units
SCF Done: -885.132163058 Eh
Zero-point correction 0.278075 Eh
Thermal correction to Energy 0.295787 Eh
Thermal correction to Enthalpy 0.296731 Eh
Thermal correction to Gibbs Free Energy 0.231370 Eh
Sum of electronic and zero-point Energies -884.854088 Eh
Sum of electronic and thermal Energies -884.836376 Eh
Sum of electronic and thermal Enthalpies -884.835432 Eh
Sum of electronic and thermal Free Energies -884.900793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8726 -3.0105 -1.5920 6.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4331 -119.5333 -104.5899 -13.6483 -4.7088 2.2755

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