GENERAL INFO

Title: 000127644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 6 O 1
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: -1068.09045471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4802 0.3752 8.1522 8.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1468 -143.0858 -144.9557 -3.2713 18.2482 -1.8502

JOB |

Energies

Energy Value Units
SCF Done: -1068.09035621 Eh
Zero-point correction 0.462009 Eh
Thermal correction to Energy 0.488079 Eh
Thermal correction to Enthalpy 0.489023 Eh
Thermal correction to Gibbs Free Energy 0.403267 Eh
Sum of electronic and zero-point Energies -1067.628347 Eh
Sum of electronic and thermal Energies -1067.602277 Eh
Sum of electronic and thermal Enthalpies -1067.601333 Eh
Sum of electronic and thermal Free Energies -1067.687089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4830 8.0322 0.3212 8.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5015 -149.8183 -144.2016 17.6226 3.7942 -4.5024

Report data Creative Commons License
This HTML file Creative Commons License