GENERAL INFO

Title: 000202095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 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: -1098.98824149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5711 -0.9016 -2.1154 3.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5327 -152.9771 -146.5126 8.0740 -3.1665 1.9109

JOB |

Energies

Energy Value Units
SCF Done: -1098.98820286 Eh
Zero-point correction 0.502400 Eh
Thermal correction to Energy 0.529728 Eh
Thermal correction to Enthalpy 0.530672 Eh
Thermal correction to Gibbs Free Energy 0.439646 Eh
Sum of electronic and zero-point Energies -1098.485802 Eh
Sum of electronic and thermal Energies -1098.458475 Eh
Sum of electronic and thermal Enthalpies -1098.457530 Eh
Sum of electronic and thermal Free Energies -1098.548557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7643 0.9435 -1.8338 3.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5732 -153.9075 -148.6210 5.1031 4.9165 -4.6649

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