GENERAL INFO

Title: 000213196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N4O4
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: -1144.97495882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -3.3227 -0.0004 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7246 -143.9819 -151.0096 0.0257 16.1395 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1144.97493751 Eh
Zero-point correction 0.442277 Eh
Thermal correction to Energy 0.467432 Eh
Thermal correction to Enthalpy 0.468376 Eh
Thermal correction to Gibbs Free Energy 0.382979 Eh
Sum of electronic and zero-point Energies -1144.532660 Eh
Sum of electronic and thermal Energies -1144.507506 Eh
Sum of electronic and thermal Enthalpies -1144.506562 Eh
Sum of electronic and thermal Free Energies -1144.591959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0014 3.3227 3.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3304 -151.4048 -144.4778 15.1976 -0.0034 0.0025

Report data Creative Commons License
This HTML file Creative Commons License