GENERAL INFO

Title: 000115954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 2
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: -1013.01849204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1629 -1.9013 0.1770 5.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5114 -124.5810 -137.0725 -14.2804 0.7598 -2.8565

JOB |

Energies

Energy Value Units
SCF Done: -1013.01848072 Eh
Zero-point correction 0.380621 Eh
Thermal correction to Energy 0.401794 Eh
Thermal correction to Enthalpy 0.402738 Eh
Thermal correction to Gibbs Free Energy 0.328814 Eh
Sum of electronic and zero-point Energies -1012.637860 Eh
Sum of electronic and thermal Energies -1012.616687 Eh
Sum of electronic and thermal Enthalpies -1012.615743 Eh
Sum of electronic and thermal Free Energies -1012.689667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1178 -1.9881 -0.4113 5.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8064 -125.8607 -136.4905 15.4232 2.7443 3.7311

Report data Creative Commons License
This HTML file Creative Commons License