GENERAL INFO

Title: 000017800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 N 1 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: -1099.90649306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6974 -1.1101 -0.8389 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6729 -152.9708 -151.3317 -7.3707 -4.4284 3.6459

JOB |

Energies

Energy Value Units
SCF Done: -1099.90645174 Eh
Zero-point correction 0.505907 Eh
Thermal correction to Energy 0.533654 Eh
Thermal correction to Enthalpy 0.534598 Eh
Thermal correction to Gibbs Free Energy 0.446508 Eh
Sum of electronic and zero-point Energies -1099.400544 Eh
Sum of electronic and thermal Energies -1099.372798 Eh
Sum of electronic and thermal Enthalpies -1099.371854 Eh
Sum of electronic and thermal Free Energies -1099.459944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7483 -0.9853 0.9444 1.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8393 -152.1809 -151.2927 7.6519 -4.8050 -3.5906

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