GENERAL INFO

Title: 000030821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -995.823804120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2718 -5.9966 -1.0095 6.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2973 -137.9770 -130.7089 0.7665 -0.7316 0.1188

JOB |

Energies

Energy Value Units
SCF Done: -995.823885174 Eh
Zero-point correction 0.369868 Eh
Thermal correction to Energy 0.391249 Eh
Thermal correction to Enthalpy 0.392194 Eh
Thermal correction to Gibbs Free Energy 0.316085 Eh
Sum of electronic and zero-point Energies -995.454018 Eh
Sum of electronic and thermal Energies -995.432636 Eh
Sum of electronic and thermal Enthalpies -995.431692 Eh
Sum of electronic and thermal Free Energies -995.507800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1733 6.1108 -0.2688 6.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9005 -137.5964 -131.0478 -0.0176 0.8771 1.6812

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