GENERAL INFO

Title: 000287618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.504163214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9637 -2.3370 0.0382 2.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6576 -117.5151 -124.1061 1.3344 0.3720 -0.6016

JOB |

Energies

Energy Value Units
SCF Done: -864.504178410 Eh
Zero-point correction 0.342824 Eh
Thermal correction to Energy 0.362633 Eh
Thermal correction to Enthalpy 0.363577 Eh
Thermal correction to Gibbs Free Energy 0.291855 Eh
Sum of electronic and zero-point Energies -864.161354 Eh
Sum of electronic and thermal Energies -864.141545 Eh
Sum of electronic and thermal Enthalpies -864.140601 Eh
Sum of electronic and thermal Free Energies -864.212323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9998 2.3220 -0.0155 2.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4395 -117.3833 -124.1175 -2.4612 -0.3839 -0.5295

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