GENERAL INFO

Title: 000030352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -937.117522684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9459 -1.6889 -3.3258 6.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7954 -98.9865 -116.6968 10.9340 -1.7712 8.8659

JOB |

Energies

Energy Value Units
SCF Done: -937.117516882 Eh
Zero-point correction 0.367701 Eh
Thermal correction to Energy 0.388408 Eh
Thermal correction to Enthalpy 0.389352 Eh
Thermal correction to Gibbs Free Energy 0.315061 Eh
Sum of electronic and zero-point Energies -936.749816 Eh
Sum of electronic and thermal Energies -936.729109 Eh
Sum of electronic and thermal Enthalpies -936.728165 Eh
Sum of electronic and thermal Free Energies -936.802456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1868 -2.2401 -2.9252 6.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4466 -98.5719 -118.0217 9.7161 -2.9176 7.9015

Report data Creative Commons License
This HTML file Creative Commons License