GENERAL INFO

Title: 000049381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 1 N 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: -998.807252182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3377 3.4088 0.6838 5.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1954 -129.7290 -135.9084 13.4365 11.6286 0.4893

JOB |

Energies

Energy Value Units
SCF Done: -998.807250214 Eh
Zero-point correction 0.350190 Eh
Thermal correction to Energy 0.369354 Eh
Thermal correction to Enthalpy 0.370298 Eh
Thermal correction to Gibbs Free Energy 0.302908 Eh
Sum of electronic and zero-point Energies -998.457060 Eh
Sum of electronic and thermal Energies -998.437896 Eh
Sum of electronic and thermal Enthalpies -998.436952 Eh
Sum of electronic and thermal Free Energies -998.504343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1317 3.6890 -0.4664 5.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9663 -131.2158 -135.5877 -14.2566 10.9849 0.0924

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