GENERAL INFO

Title: 000055879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36863
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: -920.728653269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1445 -0.7969 1.6390 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4252 -120.4443 -125.3617 -4.1922 -4.6881 -9.8340

JOB |

Energies

Energy Value Units
SCF Done: -920.728587504 Eh
Zero-point correction 0.368173 Eh
Thermal correction to Energy 0.387812 Eh
Thermal correction to Enthalpy 0.388756 Eh
Thermal correction to Gibbs Free Energy 0.320676 Eh
Sum of electronic and zero-point Energies -920.360415 Eh
Sum of electronic and thermal Energies -920.340776 Eh
Sum of electronic and thermal Enthalpies -920.339831 Eh
Sum of electronic and thermal Free Energies -920.407912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1899 0.8692 1.5683 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7521 -118.5971 -126.9655 -3.8122 5.2825 9.1679

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