GENERAL INFO

Title: 000052729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 F 3 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: -1087.04691276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7411 -0.2100 0.5048 3.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1566 -121.0495 -123.9615 -17.2935 -1.5684 -3.4562

JOB |

Energies

Energy Value Units
SCF Done: -1087.04694924 Eh
Zero-point correction 0.326453 Eh
Thermal correction to Energy 0.349217 Eh
Thermal correction to Enthalpy 0.350161 Eh
Thermal correction to Gibbs Free Energy 0.267698 Eh
Sum of electronic and zero-point Energies -1086.720497 Eh
Sum of electronic and thermal Energies -1086.697733 Eh
Sum of electronic and thermal Enthalpies -1086.696789 Eh
Sum of electronic and thermal Free Energies -1086.779251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7243 -0.4568 -0.4680 3.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6784 -118.5272 -126.2810 14.7073 -8.2963 1.6248

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