GENERAL INFO

Title: 000059964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 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: -1154.29879160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7099 2.8072 -0.2380 4.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3432 -159.4544 -158.5012 7.0756 -0.7954 0.2194

JOB |

Energies

Energy Value Units
SCF Done: -1154.29882233 Eh
Zero-point correction 0.519651 Eh
Thermal correction to Energy 0.547312 Eh
Thermal correction to Enthalpy 0.548256 Eh
Thermal correction to Gibbs Free Energy 0.457349 Eh
Sum of electronic and zero-point Energies -1153.779172 Eh
Sum of electronic and thermal Energies -1153.751510 Eh
Sum of electronic and thermal Enthalpies -1153.750566 Eh
Sum of electronic and thermal Free Energies -1153.841473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9412 -2.4559 -0.3685 4.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6853 -159.2113 -158.5377 8.4437 1.6627 -0.2762

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