GENERAL INFO

Title: 000291090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182134
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: -786.892611604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8897 -3.0179 -0.1225 4.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0442 -106.0180 -117.1694 8.0979 3.7139 -4.5136

JOB |

Energies

Energy Value Units
SCF Done: -786.892561442 Eh
Zero-point correction 0.291843 Eh
Thermal correction to Energy 0.308982 Eh
Thermal correction to Enthalpy 0.309926 Eh
Thermal correction to Gibbs Free Energy 0.243503 Eh
Sum of electronic and zero-point Energies -786.600718 Eh
Sum of electronic and thermal Energies -786.583580 Eh
Sum of electronic and thermal Enthalpies -786.582635 Eh
Sum of electronic and thermal Free Energies -786.649058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8850 -2.9501 -0.6760 4.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6163 -104.6761 -118.4683 7.0988 4.8169 -2.4318

Report data Creative Commons License
This HTML file Creative Commons License