GENERAL INFO

Title: 000098174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 1
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: -824.983694074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6874 3.9288 2.8072 8.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6384 -117.6410 -121.2014 -5.6492 -7.0885 4.2740

JOB |

Energies

Energy Value Units
SCF Done: -824.983720846 Eh
Zero-point correction 0.299465 Eh
Thermal correction to Energy 0.317005 Eh
Thermal correction to Enthalpy 0.317950 Eh
Thermal correction to Gibbs Free Energy 0.253213 Eh
Sum of electronic and zero-point Energies -824.684256 Eh
Sum of electronic and thermal Energies -824.666716 Eh
Sum of electronic and thermal Enthalpies -824.665771 Eh
Sum of electronic and thermal Free Energies -824.730507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5902 -4.9599 0.0202 8.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4373 -115.2953 -124.0889 -8.8566 -0.0367 0.0752

Report data Creative Commons License
This HTML file Creative Commons License