GENERAL INFO

Title: 000029794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 5 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: -1164.00142450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2726 -4.2786 -1.5260 11.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4246 -150.4049 -158.7935 -10.5094 -1.0229 -6.7399

JOB |

Energies

Energy Value Units
SCF Done: -1164.00140959 Eh
Zero-point correction 0.463181 Eh
Thermal correction to Energy 0.489839 Eh
Thermal correction to Enthalpy 0.490783 Eh
Thermal correction to Gibbs Free Energy 0.398984 Eh
Sum of electronic and zero-point Energies -1163.538229 Eh
Sum of electronic and thermal Energies -1163.511571 Eh
Sum of electronic and thermal Enthalpies -1163.510627 Eh
Sum of electronic and thermal Free Energies -1163.602425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2195 4.3795 -1.5956 11.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9623 -150.8519 -159.3268 -12.9562 1.1814 6.3503

Report data Creative Commons License
This HTML file Creative Commons License