GENERAL INFO

Title: 000228681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.649058250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8333 3.6290 -1.5732 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6222 -101.2405 -99.7514 2.1323 4.2819 7.8572

JOB |

Energies

Energy Value Units
SCF Done: -709.649009499 Eh
Zero-point correction 0.259628 Eh
Thermal correction to Energy 0.274286 Eh
Thermal correction to Enthalpy 0.275230 Eh
Thermal correction to Gibbs Free Energy 0.214292 Eh
Sum of electronic and zero-point Energies -709.389382 Eh
Sum of electronic and thermal Energies -709.374724 Eh
Sum of electronic and thermal Enthalpies -709.373779 Eh
Sum of electronic and thermal Free Energies -709.434718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6806 -3.5518 -1.8062 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4156 -107.8769 -93.4552 2.3774 -3.9033 -2.2435

Report data Creative Commons License
This HTML file Creative Commons License