GENERAL INFO

Title: 000192359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1039.74517838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2588 2.7650 2.2373 3.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8055 -124.0135 -137.7662 -1.4974 9.4915 -1.5329

JOB |

Energies

Energy Value Units
SCF Done: -1039.74520956 Eh
Zero-point correction 0.348709 Eh
Thermal correction to Energy 0.368503 Eh
Thermal correction to Enthalpy 0.369447 Eh
Thermal correction to Gibbs Free Energy 0.299913 Eh
Sum of electronic and zero-point Energies -1039.396501 Eh
Sum of electronic and thermal Energies -1039.376706 Eh
Sum of electronic and thermal Enthalpies -1039.375762 Eh
Sum of electronic and thermal Free Energies -1039.445297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0506 2.8885 2.0917 3.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7407 -124.1111 -137.4540 -3.8123 9.1169 -1.5734

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