GENERAL INFO

Title: 000190930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 2
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: -1112.38619648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 -0.3942 1.4421 1.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4913 -155.0651 -148.0904 -8.4218 9.2253 -0.7296

JOB |

Energies

Energy Value Units
SCF Done: -1112.38624095 Eh
Zero-point correction 0.428901 Eh
Thermal correction to Energy 0.453631 Eh
Thermal correction to Enthalpy 0.454575 Eh
Thermal correction to Gibbs Free Energy 0.372647 Eh
Sum of electronic and zero-point Energies -1111.957340 Eh
Sum of electronic and thermal Energies -1111.932610 Eh
Sum of electronic and thermal Enthalpies -1111.931666 Eh
Sum of electronic and thermal Free Energies -1112.013594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 -0.4187 1.4330 1.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5468 -152.5431 -147.4849 -10.1860 9.0033 -2.2512

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