GENERAL INFO

Title: 000129959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1068.65498508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7905 0.8484 0.5574 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9168 -144.9583 -136.8630 19.9977 -0.6985 1.6494

JOB |

Energies

Energy Value Units
SCF Done: -1068.65497659 Eh
Zero-point correction 0.410053 Eh
Thermal correction to Energy 0.434569 Eh
Thermal correction to Enthalpy 0.435513 Eh
Thermal correction to Gibbs Free Energy 0.354317 Eh
Sum of electronic and zero-point Energies -1068.244923 Eh
Sum of electronic and thermal Energies -1068.220408 Eh
Sum of electronic and thermal Enthalpies -1068.219464 Eh
Sum of electronic and thermal Free Energies -1068.300660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7902 0.8326 0.5830 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5748 -145.2078 -136.8584 19.8612 -0.4864 1.6549

Report data Creative Commons License
This HTML file Creative Commons License