GENERAL INFO

Title: 000299748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O2
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: -859.645684091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0198 -4.6600 -1.7890 7.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7748 -112.4277 -113.4248 -3.9898 -0.1092 1.7425

JOB |

Energies

Energy Value Units
SCF Done: -859.645708547 Eh
Zero-point correction 0.331809 Eh
Thermal correction to Energy 0.352939 Eh
Thermal correction to Enthalpy 0.353883 Eh
Thermal correction to Gibbs Free Energy 0.279062 Eh
Sum of electronic and zero-point Energies -859.313900 Eh
Sum of electronic and thermal Energies -859.292769 Eh
Sum of electronic and thermal Enthalpies -859.291825 Eh
Sum of electronic and thermal Free Energies -859.366647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0306 -4.8653 1.0638 7.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8351 -112.0229 -115.0854 -3.3785 0.7900 1.0079

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