GENERAL INFO

Title: 000025876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17413
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: -1038.41598316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8337 1.8551 1.2284 2.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9686 -147.9270 -144.9169 16.8937 1.2246 -8.3916

JOB |

Energies

Energy Value Units
SCF Done: -1038.41600286 Eh
Zero-point correction 0.450145 Eh
Thermal correction to Energy 0.474230 Eh
Thermal correction to Enthalpy 0.475174 Eh
Thermal correction to Gibbs Free Energy 0.395462 Eh
Sum of electronic and zero-point Energies -1037.965858 Eh
Sum of electronic and thermal Energies -1037.941773 Eh
Sum of electronic and thermal Enthalpies -1037.940828 Eh
Sum of electronic and thermal Free Energies -1038.020541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7154 1.8239 1.3450 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6552 -149.0524 -146.1573 18.4527 1.7782 -8.5413

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