GENERAL INFO

Title: 000047406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1188.75480035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7682 -3.2766 -3.0784 4.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6468 -162.7983 -157.7460 -16.7095 -23.1483 14.4695

JOB |

Energies

Energy Value Units
SCF Done: -1188.75467773 Eh
Zero-point correction 0.459582 Eh
Thermal correction to Energy 0.484784 Eh
Thermal correction to Enthalpy 0.485728 Eh
Thermal correction to Gibbs Free Energy 0.401292 Eh
Sum of electronic and zero-point Energies -1188.295096 Eh
Sum of electronic and thermal Energies -1188.269893 Eh
Sum of electronic and thermal Enthalpies -1188.268949 Eh
Sum of electronic and thermal Free Energies -1188.353386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6110 -3.5286 -2.8806 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3511 -163.5984 -157.5251 -16.9736 -23.0348 13.7473

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