GENERAL INFO

Title: 000165454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.80081771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3568 -0.5667 3.8598 5.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1815 -151.5950 -148.4124 -8.3860 14.0512 -4.0502

JOB |

Energies

Energy Value Units
SCF Done: -1097.80072138 Eh
Zero-point correction 0.489146 Eh
Thermal correction to Energy 0.510451 Eh
Thermal correction to Enthalpy 0.511395 Eh
Thermal correction to Gibbs Free Energy 0.441079 Eh
Sum of electronic and zero-point Energies -1097.311575 Eh
Sum of electronic and thermal Energies -1097.290271 Eh
Sum of electronic and thermal Enthalpies -1097.289326 Eh
Sum of electronic and thermal Free Energies -1097.359642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3653 -0.3947 -3.8720 5.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5300 -152.0441 -147.9008 7.8840 14.4627 3.8083

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