GENERAL INFO

Title: 000043825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -880.489204585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5486 2.5873 0.7036 5.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4665 -115.0305 -119.4273 -5.3007 -0.2849 -2.1899

JOB |

Energies

Energy Value Units
SCF Done: -880.489178528 Eh
Zero-point correction 0.335807 Eh
Thermal correction to Energy 0.351863 Eh
Thermal correction to Enthalpy 0.352807 Eh
Thermal correction to Gibbs Free Energy 0.291577 Eh
Sum of electronic and zero-point Energies -880.153372 Eh
Sum of electronic and thermal Energies -880.137316 Eh
Sum of electronic and thermal Enthalpies -880.136372 Eh
Sum of electronic and thermal Free Energies -880.197602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5204 -2.6505 -0.6471 5.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2492 -115.0440 -119.3539 4.7300 0.1698 -2.3031

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