GENERAL INFO

Title: 000233076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2
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: -900.139294950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1947 -0.4703 -3.0654 3.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0979 -109.6265 -128.2954 -0.6615 -4.5972 -0.1991

JOB |

Energies

Energy Value Units
SCF Done: -900.139286403 Eh
Zero-point correction 0.303275 Eh
Thermal correction to Energy 0.320953 Eh
Thermal correction to Enthalpy 0.321897 Eh
Thermal correction to Gibbs Free Energy 0.256176 Eh
Sum of electronic and zero-point Energies -899.836011 Eh
Sum of electronic and thermal Energies -899.818333 Eh
Sum of electronic and thermal Enthalpies -899.817389 Eh
Sum of electronic and thermal Free Energies -899.883110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2525 0.2664 -3.0667 3.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2640 -109.7806 -128.3530 -0.3203 4.0916 0.7609

Report data Creative Commons License
This HTML file Creative Commons License