GENERAL INFO

Title: 000106307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.928400085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7281 -3.7172 0.2496 3.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6991 -89.0805 -134.2444 -1.0732 0.7042 -3.1694

JOB |

Energies

Energy Value Units
SCF Done: -919.928399507 Eh
Zero-point correction 0.355500 Eh
Thermal correction to Energy 0.376438 Eh
Thermal correction to Enthalpy 0.377382 Eh
Thermal correction to Gibbs Free Energy 0.303535 Eh
Sum of electronic and zero-point Energies -919.572899 Eh
Sum of electronic and thermal Energies -919.551962 Eh
Sum of electronic and thermal Enthalpies -919.551018 Eh
Sum of electronic and thermal Free Energies -919.624865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3699 3.4084 -0.3326 3.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8734 -89.4902 -134.1898 2.6837 -0.3402 -3.5405

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