GENERAL INFO

Title: 000176677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1093.80492252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9323 -0.6137 3.6949 5.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3120 -144.4031 -135.2135 -25.4667 -1.4712 -7.3438

JOB |

Energies

Energy Value Units
SCF Done: -1093.80487118 Eh
Zero-point correction 0.337997 Eh
Thermal correction to Energy 0.359992 Eh
Thermal correction to Enthalpy 0.360936 Eh
Thermal correction to Gibbs Free Energy 0.283841 Eh
Sum of electronic and zero-point Energies -1093.466874 Eh
Sum of electronic and thermal Energies -1093.444879 Eh
Sum of electronic and thermal Enthalpies -1093.443935 Eh
Sum of electronic and thermal Free Energies -1093.521030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0652 -0.8173 3.5073 5.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4568 -142.6117 -136.3865 -25.3827 -2.6774 -5.9290

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