GENERAL INFO

Title: 000034460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 O 2
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: -900.078662009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4179 -0.8388 -0.7426 2.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5947 -112.7606 -120.6717 -11.4203 2.4456 -5.3124

JOB |

Energies

Energy Value Units
SCF Done: -900.078641999 Eh
Zero-point correction 0.382937 Eh
Thermal correction to Energy 0.406221 Eh
Thermal correction to Enthalpy 0.407165 Eh
Thermal correction to Gibbs Free Energy 0.326744 Eh
Sum of electronic and zero-point Energies -899.695705 Eh
Sum of electronic and thermal Energies -899.672421 Eh
Sum of electronic and thermal Enthalpies -899.671477 Eh
Sum of electronic and thermal Free Energies -899.751898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4483 -0.5940 0.8686 2.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2589 -110.3654 -121.9857 11.2809 0.4951 4.5609

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