GENERAL INFO

Title: 000086218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 F 1 N 2 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: -1174.92425386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4363 3.2423 1.1052 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2860 -136.4251 -148.6153 7.1501 -14.0232 2.2419

JOB |

Energies

Energy Value Units
SCF Done: -1174.92426677 Eh
Zero-point correction 0.454454 Eh
Thermal correction to Energy 0.481901 Eh
Thermal correction to Enthalpy 0.482845 Eh
Thermal correction to Gibbs Free Energy 0.392392 Eh
Sum of electronic and zero-point Energies -1174.469812 Eh
Sum of electronic and thermal Energies -1174.442366 Eh
Sum of electronic and thermal Enthalpies -1174.441422 Eh
Sum of electronic and thermal Free Energies -1174.531874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4324 3.3280 0.8186 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3452 -136.2672 -149.1246 5.7073 -14.7884 0.8242

Report data Creative Commons License
This HTML file Creative Commons License