GENERAL INFO

Title: 000127966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 4 O 4
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: -1256.63429872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 -0.1783 -2.6275 2.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2635 -155.2079 -154.5855 -16.5085 -12.7107 9.4812

JOB |

Energies

Energy Value Units
SCF Done: -1256.63432819 Eh
Zero-point correction 0.409184 Eh
Thermal correction to Energy 0.436874 Eh
Thermal correction to Enthalpy 0.437818 Eh
Thermal correction to Gibbs Free Energy 0.346833 Eh
Sum of electronic and zero-point Energies -1256.225144 Eh
Sum of electronic and thermal Energies -1256.197454 Eh
Sum of electronic and thermal Enthalpies -1256.196510 Eh
Sum of electronic and thermal Free Energies -1256.287496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8952 1.8457 1.8786 2.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4169 -145.3779 -164.6188 20.7130 -1.0367 1.4415

Report data Creative Commons License
This HTML file Creative Commons License