GENERAL INFO

Title: 000021563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.265556668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9629 2.0872 1.4178 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4158 -95.9301 -111.0318 1.7364 3.7470 -0.9467

JOB |

Energies

Energy Value Units
SCF Done: -783.265563941 Eh
Zero-point correction 0.307662 Eh
Thermal correction to Energy 0.325369 Eh
Thermal correction to Enthalpy 0.326313 Eh
Thermal correction to Gibbs Free Energy 0.259295 Eh
Sum of electronic and zero-point Energies -782.957902 Eh
Sum of electronic and thermal Energies -782.940195 Eh
Sum of electronic and thermal Enthalpies -782.939251 Eh
Sum of electronic and thermal Free Energies -783.006269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7863 -2.1126 1.4871 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9145 -96.4651 -111.2169 1.5735 -3.5824 0.9605

Report data Creative Commons License
This HTML file Creative Commons License