GENERAL INFO

Title: 000218936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O4
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: -1111.70894078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -5.0391 -0.0499 5.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7173 -151.6489 -147.5308 -0.0443 0.7466 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1111.70895677 Eh
Zero-point correction 0.435347 Eh
Thermal correction to Energy 0.462239 Eh
Thermal correction to Enthalpy 0.463184 Eh
Thermal correction to Gibbs Free Energy 0.376325 Eh
Sum of electronic and zero-point Energies -1111.273610 Eh
Sum of electronic and thermal Energies -1111.246717 Eh
Sum of electronic and thermal Enthalpies -1111.245773 Eh
Sum of electronic and thermal Free Energies -1111.332632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 5.0393 -0.0057 5.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6968 -145.6009 -147.5529 0.0064 0.9383 0.0150

Report data Creative Commons License
This HTML file Creative Commons License