GENERAL INFO

Title: 000026799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.710480600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9718 -3.2121 1.5777 3.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0882 -122.5358 -128.0552 4.0876 0.4564 -0.5629

JOB |

Energies

Energy Value Units
SCF Done: -919.710476135 Eh
Zero-point correction 0.356806 Eh
Thermal correction to Energy 0.378099 Eh
Thermal correction to Enthalpy 0.379044 Eh
Thermal correction to Gibbs Free Energy 0.303894 Eh
Sum of electronic and zero-point Energies -919.353670 Eh
Sum of electronic and thermal Energies -919.332377 Eh
Sum of electronic and thermal Enthalpies -919.331432 Eh
Sum of electronic and thermal Free Energies -919.406583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0325 3.2006 1.5625 3.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7016 -122.4791 -128.2573 4.0604 -0.6698 0.3508

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