GENERAL INFO

Title: 000127057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1104.95893214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3132 3.2348 -1.2237 3.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9456 -143.2587 -132.9427 -0.9003 1.9787 -10.6228

JOB |

Energies

Energy Value Units
SCF Done: -1104.95892590 Eh
Zero-point correction 0.449365 Eh
Thermal correction to Energy 0.473608 Eh
Thermal correction to Enthalpy 0.474552 Eh
Thermal correction to Gibbs Free Energy 0.394836 Eh
Sum of electronic and zero-point Energies -1104.509561 Eh
Sum of electronic and thermal Energies -1104.485318 Eh
Sum of electronic and thermal Enthalpies -1104.484374 Eh
Sum of electronic and thermal Free Energies -1104.564090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8880 -2.8368 1.4404 3.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4955 -147.6258 -131.3389 2.1879 -6.9821 -7.1097

Report data Creative Commons License
This HTML file Creative Commons License