GENERAL INFO

Title: 000071923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1136.24505956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5529 -0.5371 -1.3484 16.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3572 -136.4539 -145.3937 7.1515 1.0656 3.7171

JOB |

Energies

Energy Value Units
SCF Done: -1136.24483340 Eh
Zero-point correction 0.504988 Eh
Thermal correction to Energy 0.529314 Eh
Thermal correction to Enthalpy 0.530258 Eh
Thermal correction to Gibbs Free Energy 0.450014 Eh
Sum of electronic and zero-point Energies -1135.739845 Eh
Sum of electronic and thermal Energies -1135.715519 Eh
Sum of electronic and thermal Enthalpies -1135.714575 Eh
Sum of electronic and thermal Free Energies -1135.794819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0150 -1.0779 -1.4245 16.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7976 -137.2543 -144.5841 4.5273 1.8878 4.6055

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