GENERAL INFO

Title: 000048332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -861.242165385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2138 4.2010 2.2516 5.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9724 -82.0105 -105.2741 5.7665 4.3855 -9.5826

JOB |

Energies

Energy Value Units
SCF Done: -861.242086252 Eh
Zero-point correction 0.369169 Eh
Thermal correction to Energy 0.390582 Eh
Thermal correction to Enthalpy 0.391526 Eh
Thermal correction to Gibbs Free Energy 0.318037 Eh
Sum of electronic and zero-point Energies -860.872917 Eh
Sum of electronic and thermal Energies -860.851504 Eh
Sum of electronic and thermal Enthalpies -860.850560 Eh
Sum of electronic and thermal Free Energies -860.924050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3492 -2.2629 2.4288 4.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3877 -79.1622 -109.9615 4.7621 3.7629 -1.7589

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