GENERAL INFO

Title: 000071188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 F 1 N 3 O 3
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: -1225.42020731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1920 -6.5722 -0.2489 9.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3562 -152.9513 -152.8464 -8.1137 -1.9959 -3.0806

JOB |

Energies

Energy Value Units
SCF Done: -1225.42020962 Eh
Zero-point correction 0.383535 Eh
Thermal correction to Energy 0.407566 Eh
Thermal correction to Enthalpy 0.408510 Eh
Thermal correction to Gibbs Free Energy 0.328763 Eh
Sum of electronic and zero-point Energies -1225.036674 Eh
Sum of electronic and thermal Energies -1225.012644 Eh
Sum of electronic and thermal Enthalpies -1225.011700 Eh
Sum of electronic and thermal Free Energies -1225.091447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1745 6.5687 0.5976 9.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4343 -152.9722 -153.1666 9.1580 2.4229 -2.9111

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