GENERAL INFO

Title: 000242604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.259202149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9529 1.0020 0.1510 1.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0617 -111.7334 -124.2656 6.9941 -2.1590 -1.2148

JOB |

Energies

Energy Value Units
SCF Done: -863.259176197 Eh
Zero-point correction 0.315950 Eh
Thermal correction to Energy 0.335777 Eh
Thermal correction to Enthalpy 0.336721 Eh
Thermal correction to Gibbs Free Energy 0.266367 Eh
Sum of electronic and zero-point Energies -862.943226 Eh
Sum of electronic and thermal Energies -862.923400 Eh
Sum of electronic and thermal Enthalpies -862.922455 Eh
Sum of electronic and thermal Free Energies -862.992809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9356 -0.9554 -0.3854 1.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5209 -111.7394 -124.0830 -7.7254 0.5256 1.8182

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