GENERAL INFO

Title: 000044472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 F 1 N 1 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: -1118.43911922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1943 1.6689 1.4717 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4468 -146.6779 -136.2899 5.5205 -4.0669 -1.2474

JOB |

Energies

Energy Value Units
SCF Done: -1118.43892600 Eh
Zero-point correction 0.418703 Eh
Thermal correction to Energy 0.441452 Eh
Thermal correction to Enthalpy 0.442396 Eh
Thermal correction to Gibbs Free Energy 0.364399 Eh
Sum of electronic and zero-point Energies -1118.020223 Eh
Sum of electronic and thermal Energies -1117.997474 Eh
Sum of electronic and thermal Enthalpies -1117.996530 Eh
Sum of electronic and thermal Free Energies -1118.074527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2188 1.8251 1.2685 2.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9084 -146.5046 -135.9228 4.1468 -3.9047 -0.2041

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