GENERAL INFO

Title: 000162797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4 O 3
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: -1029.39993027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1590 2.2150 -0.7565 5.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6571 -130.8220 -132.4398 -2.7231 3.7536 3.4943

JOB |

Energies

Energy Value Units
SCF Done: -1029.39992578 Eh
Zero-point correction 0.383008 Eh
Thermal correction to Energy 0.406935 Eh
Thermal correction to Enthalpy 0.407879 Eh
Thermal correction to Gibbs Free Energy 0.326523 Eh
Sum of electronic and zero-point Energies -1029.016917 Eh
Sum of electronic and thermal Energies -1028.992991 Eh
Sum of electronic and thermal Enthalpies -1028.992046 Eh
Sum of electronic and thermal Free Energies -1029.073403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1116 -2.2364 0.9822 5.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3579 -129.9609 -132.7997 2.7246 -4.0815 3.1761

Report data Creative Commons License
This HTML file Creative Commons License