GENERAL INFO

Title: 000018258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 3
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: -1133.43399946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0477 -0.5309 0.1971 0.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2851 -151.7797 -147.8627 -0.0135 -4.7907 1.7609

JOB |

Energies

Energy Value Units
SCF Done: -1133.43397933 Eh
Zero-point correction 0.440495 Eh
Thermal correction to Energy 0.464334 Eh
Thermal correction to Enthalpy 0.465278 Eh
Thermal correction to Gibbs Free Energy 0.385799 Eh
Sum of electronic and zero-point Energies -1132.993484 Eh
Sum of electronic and thermal Energies -1132.969645 Eh
Sum of electronic and thermal Enthalpies -1132.968701 Eh
Sum of electronic and thermal Free Energies -1133.048180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 0.5652 0.0533 0.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1525 -152.4154 -147.2167 0.0375 4.5193 -1.1817

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