GENERAL INFO

Title: 000028883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1038.45160079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8810 -2.7385 -0.5912 2.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3566 -142.5825 -148.8737 -2.3089 0.6443 -2.8617

JOB |

Energies

Energy Value Units
SCF Done: -1038.45156268 Eh
Zero-point correction 0.446834 Eh
Thermal correction to Energy 0.472749 Eh
Thermal correction to Enthalpy 0.473693 Eh
Thermal correction to Gibbs Free Energy 0.387652 Eh
Sum of electronic and zero-point Energies -1038.004729 Eh
Sum of electronic and thermal Energies -1037.978814 Eh
Sum of electronic and thermal Enthalpies -1037.977870 Eh
Sum of electronic and thermal Free Energies -1038.063911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8104 2.7430 0.6679 2.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8183 -142.2535 -149.1389 1.4233 -0.0447 -2.4935

Report data Creative Commons License
This HTML file Creative Commons License