GENERAL INFO

Title: 000299089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O
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: -746.440448521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0524 4.7638 3.7475 6.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1505 -106.4317 -102.6143 -10.7719 -8.6631 0.4749

JOB |

Energies

Energy Value Units
SCF Done: -746.440246694 Eh
Zero-point correction 0.326687 Eh
Thermal correction to Energy 0.343472 Eh
Thermal correction to Enthalpy 0.344416 Eh
Thermal correction to Gibbs Free Energy 0.282321 Eh
Sum of electronic and zero-point Energies -746.113559 Eh
Sum of electronic and thermal Energies -746.096775 Eh
Sum of electronic and thermal Enthalpies -746.095831 Eh
Sum of electronic and thermal Free Energies -746.157926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0551 -5.1733 -3.3280 6.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0259 -99.2806 -103.8793 14.6389 6.7644 1.7379

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