GENERAL INFO

Title: 000209634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -866.597636177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9595 -0.6349 -0.8696 2.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2506 -124.7713 -119.9570 2.6886 1.0780 -1.7567

JOB |

Energies

Energy Value Units
SCF Done: -866.597822595 Eh
Zero-point correction 0.373433 Eh
Thermal correction to Energy 0.392453 Eh
Thermal correction to Enthalpy 0.393397 Eh
Thermal correction to Gibbs Free Energy 0.326027 Eh
Sum of electronic and zero-point Energies -866.224390 Eh
Sum of electronic and thermal Energies -866.205370 Eh
Sum of electronic and thermal Enthalpies -866.204426 Eh
Sum of electronic and thermal Free Energies -866.271796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8268 -0.9422 -0.8787 2.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9067 -123.5117 -120.0458 3.6310 1.3714 -1.6604

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