GENERAL INFO

Title: 000129506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 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: -1025.07100945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0444 -1.0188 2.6551 3.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6771 -151.2965 -149.4360 2.0396 -19.3518 -3.6705

JOB |

Energies

Energy Value Units
SCF Done: -1025.07092697 Eh
Zero-point correction 0.518344 Eh
Thermal correction to Energy 0.545829 Eh
Thermal correction to Enthalpy 0.546773 Eh
Thermal correction to Gibbs Free Energy 0.457099 Eh
Sum of electronic and zero-point Energies -1024.552583 Eh
Sum of electronic and thermal Energies -1024.525098 Eh
Sum of electronic and thermal Enthalpies -1024.524154 Eh
Sum of electronic and thermal Free Energies -1024.613828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9946 -1.8430 2.2119 3.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2365 -150.3800 -150.3338 7.7229 -18.3863 -2.4881

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