GENERAL INFO

Title: 000131682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 F 1 N 2 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: -1017.71850626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2091 -3.5576 -1.5533 5.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9672 -131.8141 -129.1758 15.4399 -28.2570 4.2269

JOB |

Energies

Energy Value Units
SCF Done: -1017.71851186 Eh
Zero-point correction 0.327466 Eh
Thermal correction to Energy 0.347968 Eh
Thermal correction to Enthalpy 0.348912 Eh
Thermal correction to Gibbs Free Energy 0.275029 Eh
Sum of electronic and zero-point Energies -1017.391045 Eh
Sum of electronic and thermal Energies -1017.370544 Eh
Sum of electronic and thermal Enthalpies -1017.369600 Eh
Sum of electronic and thermal Free Energies -1017.443483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3615 -2.5996 -2.7031 5.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3551 -124.5696 -134.6831 21.9830 -23.3124 2.9946

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