GENERAL INFO

Title: 000286000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178844
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: -786.830503779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8168 -0.7307 -1.3325 2.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7375 -104.8782 -108.5924 -4.1287 1.7842 0.8792

JOB |

Energies

Energy Value Units
SCF Done: -786.830530319 Eh
Zero-point correction 0.288873 Eh
Thermal correction to Energy 0.307363 Eh
Thermal correction to Enthalpy 0.308307 Eh
Thermal correction to Gibbs Free Energy 0.241042 Eh
Sum of electronic and zero-point Energies -786.541657 Eh
Sum of electronic and thermal Energies -786.523167 Eh
Sum of electronic and thermal Enthalpies -786.522223 Eh
Sum of electronic and thermal Free Energies -786.589488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7524 -1.2643 0.9679 2.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9202 -104.9677 -108.7980 2.9045 2.1255 0.8024

Report data Creative Commons License
This HTML file Creative Commons License