GENERAL INFO

Title: 000241057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31N3O4
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: -1282.36457564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7878 3.8816 -0.3502 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2191 -147.7867 -162.0125 -1.8582 7.8709 -3.4278

JOB |

Energies

Energy Value Units
SCF Done: -1282.36457898 Eh
Zero-point correction 0.490509 Eh
Thermal correction to Energy 0.522660 Eh
Thermal correction to Enthalpy 0.523604 Eh
Thermal correction to Gibbs Free Energy 0.421818 Eh
Sum of electronic and zero-point Energies -1281.874070 Eh
Sum of electronic and thermal Energies -1281.841919 Eh
Sum of electronic and thermal Enthalpies -1281.840975 Eh
Sum of electronic and thermal Free Energies -1281.942760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5345 -3.9025 0.5392 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8022 -148.6196 -161.4701 3.4948 -7.9923 -3.9675

Report data Creative Commons License
This HTML file Creative Commons License