GENERAL INFO

Title: 000275329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.344657919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6082 0.0928 0.6947 0.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6088 -74.0545 -78.9296 1.1897 1.5585 2.7433

JOB |

Energies

Energy Value Units
SCF Done: -557.344599970 Eh
Zero-point correction 0.233192 Eh
Thermal correction to Energy 0.246331 Eh
Thermal correction to Enthalpy 0.247275 Eh
Thermal correction to Gibbs Free Energy 0.190850 Eh
Sum of electronic and zero-point Energies -557.111408 Eh
Sum of electronic and thermal Energies -557.098269 Eh
Sum of electronic and thermal Enthalpies -557.097325 Eh
Sum of electronic and thermal Free Energies -557.153750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6242 0.5120 0.4578 0.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6984 -73.6865 -79.4462 1.4923 0.3597 -2.1895

Report data Creative Commons License
This HTML file Creative Commons License