GENERAL INFO

Title: 000184991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1051.39880754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9243 -2.2608 0.6652 4.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2071 -135.8419 -145.6900 3.7759 -5.7540 8.6828

JOB |

Energies

Energy Value Units
SCF Done: -1051.39872731 Eh
Zero-point correction 0.398858 Eh
Thermal correction to Energy 0.424036 Eh
Thermal correction to Enthalpy 0.424980 Eh
Thermal correction to Gibbs Free Energy 0.338702 Eh
Sum of electronic and zero-point Energies -1050.999869 Eh
Sum of electronic and thermal Energies -1050.974691 Eh
Sum of electronic and thermal Enthalpies -1050.973747 Eh
Sum of electronic and thermal Free Energies -1051.060026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3401 -1.2527 -0.7400 4.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4031 -131.4000 -147.0012 -5.1706 -9.1796 -5.4969

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