GENERAL INFO

Title: 000045827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1115.98301959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6115 -3.4733 -0.5941 4.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5970 -159.8067 -158.9499 4.3986 0.6480 -6.5344

JOB |

Energies

Energy Value Units
SCF Done: -1115.98304753 Eh
Zero-point correction 0.503380 Eh
Thermal correction to Energy 0.527634 Eh
Thermal correction to Enthalpy 0.528579 Eh
Thermal correction to Gibbs Free Energy 0.450321 Eh
Sum of electronic and zero-point Energies -1115.479668 Eh
Sum of electronic and thermal Energies -1115.455413 Eh
Sum of electronic and thermal Enthalpies -1115.454469 Eh
Sum of electronic and thermal Free Energies -1115.532726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6871 3.4066 -0.6429 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0331 -158.9524 -159.2328 4.8047 -1.0822 6.2174

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