GENERAL INFO

Title: 000287801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23N3O3
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: -897.969464731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6347 4.9787 -0.0085 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1338 -118.2479 -116.6470 11.4657 -7.4366 0.0634

JOB |

Energies

Energy Value Units
SCF Done: -897.969446333 Eh
Zero-point correction 0.357631 Eh
Thermal correction to Energy 0.377583 Eh
Thermal correction to Enthalpy 0.378528 Eh
Thermal correction to Gibbs Free Energy 0.306496 Eh
Sum of electronic and zero-point Energies -897.611815 Eh
Sum of electronic and thermal Energies -897.591863 Eh
Sum of electronic and thermal Enthalpies -897.590919 Eh
Sum of electronic and thermal Free Energies -897.662950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6717 4.9411 -0.5045 5.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2648 -118.1356 -116.8947 -12.6136 -5.6453 0.2178

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