GENERAL INFO

Title: 000128596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1077.94575586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1533 -6.1779 0.5361 6.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7845 -175.3084 -144.0170 -14.0627 -1.9714 -1.6563

JOB |

Energies

Energy Value Units
SCF Done: -1077.94572969 Eh
Zero-point correction 0.495297 Eh
Thermal correction to Energy 0.520452 Eh
Thermal correction to Enthalpy 0.521397 Eh
Thermal correction to Gibbs Free Energy 0.436810 Eh
Sum of electronic and zero-point Energies -1077.450432 Eh
Sum of electronic and thermal Energies -1077.425277 Eh
Sum of electronic and thermal Enthalpies -1077.424333 Eh
Sum of electronic and thermal Free Energies -1077.508920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6520 5.9307 0.9378 6.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4668 -170.7724 -146.7328 16.5838 5.3578 -8.4567

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