GENERAL INFO

Title: 000298694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O3
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: -1188.71785045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4296 2.7598 0.7450 3.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0182 -156.8269 -163.7308 7.2738 3.3474 2.1530

JOB |

Energies

Energy Value Units
SCF Done: -1188.71782415 Eh
Zero-point correction 0.453348 Eh
Thermal correction to Energy 0.481861 Eh
Thermal correction to Enthalpy 0.482806 Eh
Thermal correction to Gibbs Free Energy 0.387702 Eh
Sum of electronic and zero-point Energies -1188.264476 Eh
Sum of electronic and thermal Energies -1188.235963 Eh
Sum of electronic and thermal Enthalpies -1188.235019 Eh
Sum of electronic and thermal Free Energies -1188.330122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4808 2.8273 0.1691 3.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1766 -155.6297 -164.3463 7.5798 1.3477 0.3402

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