GENERAL INFO

Title: 000124900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 5 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: -1276.35500333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0289 5.2437 -1.9923 6.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3667 -133.0790 -158.3510 11.3851 -15.3035 -7.7074

JOB |

Energies

Energy Value Units
SCF Done: -1276.35503379 Eh
Zero-point correction 0.464251 Eh
Thermal correction to Energy 0.494812 Eh
Thermal correction to Enthalpy 0.495756 Eh
Thermal correction to Gibbs Free Energy 0.399260 Eh
Sum of electronic and zero-point Energies -1275.890783 Eh
Sum of electronic and thermal Energies -1275.860222 Eh
Sum of electronic and thermal Enthalpies -1275.859278 Eh
Sum of electronic and thermal Free Energies -1275.955774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9567 3.2371 -1.3158 6.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0498 -145.4299 -160.1941 16.3877 -14.2490 1.7934

Report data Creative Commons License
This HTML file Creative Commons License