GENERAL INFO

Title: 000036976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3 O 3
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: -896.790269773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3034 1.2172 3.4101 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4206 -98.0430 -125.9751 -5.3580 0.0106 2.4137

JOB |

Energies

Energy Value Units
SCF Done: -896.790270382 Eh
Zero-point correction 0.331857 Eh
Thermal correction to Energy 0.352654 Eh
Thermal correction to Enthalpy 0.353598 Eh
Thermal correction to Gibbs Free Energy 0.280858 Eh
Sum of electronic and zero-point Energies -896.458414 Eh
Sum of electronic and thermal Energies -896.437617 Eh
Sum of electronic and thermal Enthalpies -896.436672 Eh
Sum of electronic and thermal Free Energies -896.509412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2733 -0.8733 3.5334 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5241 -98.9352 -125.2513 -4.4412 0.0098 -5.7926

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