GENERAL INFO

Title: 000223865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O
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: -962.310570829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1379 0.7408 -0.8943 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3715 -133.6062 -129.4419 9.9959 7.1638 -5.5061

JOB |

Energies

Energy Value Units
SCF Done: -962.310516528 Eh
Zero-point correction 0.436865 Eh
Thermal correction to Energy 0.459862 Eh
Thermal correction to Enthalpy 0.460806 Eh
Thermal correction to Gibbs Free Energy 0.382158 Eh
Sum of electronic and zero-point Energies -961.873652 Eh
Sum of electronic and thermal Energies -961.850655 Eh
Sum of electronic and thermal Enthalpies -961.849710 Eh
Sum of electronic and thermal Free Energies -961.928359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0969 0.5084 -1.0874 1.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3460 -137.8850 -126.6165 11.8745 3.2376 -3.4664

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