GENERAL INFO

Title: 000203028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 F 1 N 2 O 1
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: -1021.02332750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2563 0.1191 0.9457 4.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8332 -131.6577 -129.1816 10.2369 5.3112 6.3097

JOB |

Energies

Energy Value Units
SCF Done: -1021.02333708 Eh
Zero-point correction 0.381224 Eh
Thermal correction to Energy 0.402629 Eh
Thermal correction to Enthalpy 0.403573 Eh
Thermal correction to Gibbs Free Energy 0.328455 Eh
Sum of electronic and zero-point Energies -1020.642113 Eh
Sum of electronic and thermal Energies -1020.620708 Eh
Sum of electronic and thermal Enthalpies -1020.619764 Eh
Sum of electronic and thermal Free Energies -1020.694882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2823 -0.3534 0.7491 4.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8316 -123.9622 -135.4727 9.4102 1.7796 -3.5595

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