GENERAL INFO

Title: 000243641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4O2
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: -995.797378492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0230 -0.0027 0.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0851 -135.0858 -144.8334 0.6610 -12.1353 0.5726

JOB |

Energies

Energy Value Units
SCF Done: -995.797378310 Eh
Zero-point correction 0.445229 Eh
Thermal correction to Energy 0.472678 Eh
Thermal correction to Enthalpy 0.473623 Eh
Thermal correction to Gibbs Free Energy 0.381433 Eh
Sum of electronic and zero-point Energies -995.352149 Eh
Sum of electronic and thermal Energies -995.324700 Eh
Sum of electronic and thermal Enthalpies -995.323756 Eh
Sum of electronic and thermal Free Energies -995.415945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0230 0.0012 0.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2203 -135.0265 -144.7307 0.1437 12.4198 -0.1089

Report data Creative Commons License
This HTML file Creative Commons License