GENERAL INFO

Title: 000265528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O2
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: -820.396042547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5466 -8.4616 2.5337 10.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8110 -109.0745 -106.5210 27.0763 -3.4796 3.5338

JOB |

Energies

Energy Value Units
SCF Done: -820.396028990 Eh
Zero-point correction 0.309023 Eh
Thermal correction to Energy 0.325820 Eh
Thermal correction to Enthalpy 0.326764 Eh
Thermal correction to Gibbs Free Energy 0.263071 Eh
Sum of electronic and zero-point Energies -820.087006 Eh
Sum of electronic and thermal Energies -820.070209 Eh
Sum of electronic and thermal Enthalpies -820.069265 Eh
Sum of electronic and thermal Free Energies -820.132958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4789 -8.4794 2.6453 10.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0788 -109.9306 -106.7237 28.4579 -4.3688 3.7011

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