GENERAL INFO

Title: 000241951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO
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: -786.912695666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8576 -4.5139 -0.8649 6.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3804 -108.6222 -119.7199 -4.2015 0.9361 2.0608

JOB |

Energies

Energy Value Units
SCF Done: -786.912721510 Eh
Zero-point correction 0.292302 Eh
Thermal correction to Energy 0.310059 Eh
Thermal correction to Enthalpy 0.311003 Eh
Thermal correction to Gibbs Free Energy 0.244404 Eh
Sum of electronic and zero-point Energies -786.620419 Eh
Sum of electronic and thermal Energies -786.602662 Eh
Sum of electronic and thermal Enthalpies -786.601718 Eh
Sum of electronic and thermal Free Energies -786.668317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8847 4.5723 0.0376 5.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4625 -108.6501 -120.1307 -2.7960 -0.1868 -0.1088

Report data Creative Commons License
This HTML file Creative Commons License