GENERAL INFO

Title: 000261163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169379
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: -786.932123698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6339 0.3357 0.2049 0.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1396 -105.9027 -110.2208 -10.9719 3.2476 4.8103

JOB |

Energies

Energy Value Units
SCF Done: -786.932075425 Eh
Zero-point correction 0.293863 Eh
Thermal correction to Energy 0.310611 Eh
Thermal correction to Enthalpy 0.311555 Eh
Thermal correction to Gibbs Free Energy 0.248102 Eh
Sum of electronic and zero-point Energies -786.638213 Eh
Sum of electronic and thermal Energies -786.621464 Eh
Sum of electronic and thermal Enthalpies -786.620520 Eh
Sum of electronic and thermal Free Energies -786.683974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6146 0.3873 -0.1687 0.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6603 -106.7847 -110.9793 10.6270 3.4158 -4.9729

Report data Creative Commons License
This HTML file Creative Commons License