GENERAL INFO

Title: 000071203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 1
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: -920.739570159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9065 3.2422 -0.1650 3.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2112 -134.1072 -129.6329 -6.4370 -0.8860 1.2554

JOB |

Energies

Energy Value Units
SCF Done: -920.739589606 Eh
Zero-point correction 0.371087 Eh
Thermal correction to Energy 0.388887 Eh
Thermal correction to Enthalpy 0.389831 Eh
Thermal correction to Gibbs Free Energy 0.326994 Eh
Sum of electronic and zero-point Energies -920.368502 Eh
Sum of electronic and thermal Energies -920.350703 Eh
Sum of electronic and thermal Enthalpies -920.349759 Eh
Sum of electronic and thermal Free Energies -920.412596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8010 3.3033 -0.1358 3.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2868 -134.5252 -129.6499 -6.5846 -0.8626 1.0863

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