GENERAL INFO

Title: 000200695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -925.568440750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5549 -0.1054 1.3413 2.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8025 -119.6293 -118.0379 -3.0493 4.4663 -6.3204

JOB |

Energies

Energy Value Units
SCF Done: -925.568290595 Eh
Zero-point correction 0.330731 Eh
Thermal correction to Energy 0.348896 Eh
Thermal correction to Enthalpy 0.349840 Eh
Thermal correction to Gibbs Free Energy 0.279324 Eh
Sum of electronic and zero-point Energies -925.237560 Eh
Sum of electronic and thermal Energies -925.219395 Eh
Sum of electronic and thermal Enthalpies -925.218451 Eh
Sum of electronic and thermal Free Energies -925.288966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6384 -0.8060 0.9465 2.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9476 -124.9877 -111.7357 2.3541 -5.7851 -1.3306

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