GENERAL INFO

Title: 000115650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93774
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: -1038.47222183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2364 -3.2810 -2.0032 3.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0870 -144.8175 -147.9102 -3.4971 2.9909 0.6455

JOB |

Energies

Energy Value Units
SCF Done: -1038.47219729 Eh
Zero-point correction 0.449991 Eh
Thermal correction to Energy 0.474700 Eh
Thermal correction to Enthalpy 0.475645 Eh
Thermal correction to Gibbs Free Energy 0.390283 Eh
Sum of electronic and zero-point Energies -1038.022207 Eh
Sum of electronic and thermal Energies -1037.997497 Eh
Sum of electronic and thermal Enthalpies -1037.996553 Eh
Sum of electronic and thermal Free Energies -1038.081914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2687 -3.5632 1.4355 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9997 -144.6503 -148.2442 3.8646 2.8972 -0.2257

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