GENERAL INFO

Title: 000021621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 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: -766.719301774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6408 -1.2537 0.1126 5.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7179 -83.2339 -94.0505 -7.2673 -3.8270 -2.7960

JOB |

Energies

Energy Value Units
SCF Done: -766.719301593 Eh
Zero-point correction 0.324739 Eh
Thermal correction to Energy 0.343769 Eh
Thermal correction to Enthalpy 0.344713 Eh
Thermal correction to Gibbs Free Energy 0.277108 Eh
Sum of electronic and zero-point Energies -766.394563 Eh
Sum of electronic and thermal Energies -766.375533 Eh
Sum of electronic and thermal Enthalpies -766.374589 Eh
Sum of electronic and thermal Free Energies -766.442194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5326 -0.9579 -0.6778 5.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2096 -82.1903 -94.8981 7.8087 4.2773 0.8320

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