GENERAL INFO

Title: 000017879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -898.829627390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4408 -0.4017 0.6309 8.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9185 -93.4464 -128.7882 -1.3839 0.0965 -0.4871

JOB |

Energies

Energy Value Units
SCF Done: -898.829608408 Eh
Zero-point correction 0.349120 Eh
Thermal correction to Energy 0.367048 Eh
Thermal correction to Enthalpy 0.367993 Eh
Thermal correction to Gibbs Free Energy 0.302947 Eh
Sum of electronic and zero-point Energies -898.480489 Eh
Sum of electronic and thermal Energies -898.462560 Eh
Sum of electronic and thermal Enthalpies -898.461616 Eh
Sum of electronic and thermal Free Energies -898.526661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6301 0.2627 -0.4594 7.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7009 -93.4349 -128.7895 1.9897 -1.0329 0.6802

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