GENERAL INFO

Title: 000239862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153643
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: -863.275158316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5007 2.4426 -0.3817 2.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1860 -117.1726 -109.0346 -3.6345 6.0780 5.1170

JOB |

Energies

Energy Value Units
SCF Done: -863.275172575 Eh
Zero-point correction 0.318833 Eh
Thermal correction to Energy 0.338495 Eh
Thermal correction to Enthalpy 0.339439 Eh
Thermal correction to Gibbs Free Energy 0.263673 Eh
Sum of electronic and zero-point Energies -862.956340 Eh
Sum of electronic and thermal Energies -862.936678 Eh
Sum of electronic and thermal Enthalpies -862.935733 Eh
Sum of electronic and thermal Free Energies -863.011500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5592 0.9754 -2.2323 2.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5620 -107.0763 -119.3204 3.1193 6.1975 1.6648

Report data Creative Commons License
This HTML file Creative Commons License