GENERAL INFO

Title: 000258970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O
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: -745.264565844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0944 -1.1001 -3.8858 4.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5394 -92.9151 -106.4607 1.2851 19.1975 -3.7653

JOB |

Energies

Energy Value Units
SCF Done: -745.264566565 Eh
Zero-point correction 0.304556 Eh
Thermal correction to Energy 0.320964 Eh
Thermal correction to Enthalpy 0.321908 Eh
Thermal correction to Gibbs Free Energy 0.259179 Eh
Sum of electronic and zero-point Energies -744.960010 Eh
Sum of electronic and thermal Energies -744.943602 Eh
Sum of electronic and thermal Enthalpies -744.942658 Eh
Sum of electronic and thermal Free Energies -745.005388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1229 1.0179 3.8926 4.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8778 -92.8010 -106.9767 -0.6421 -18.5663 -3.5495

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