GENERAL INFO

Title: 000053880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 N 3 O 1
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: -1134.17397345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1880 0.6933 -3.9602 4.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6990 -159.6538 -155.5827 -0.6197 -2.2467 -5.9916

JOB |

Energies

Energy Value Units
SCF Done: -1134.17396515 Eh
Zero-point correction 0.515018 Eh
Thermal correction to Energy 0.542424 Eh
Thermal correction to Enthalpy 0.543369 Eh
Thermal correction to Gibbs Free Energy 0.453626 Eh
Sum of electronic and zero-point Energies -1133.658947 Eh
Sum of electronic and thermal Energies -1133.631541 Eh
Sum of electronic and thermal Enthalpies -1133.630597 Eh
Sum of electronic and thermal Free Energies -1133.720339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8952 -0.4229 -4.0735 4.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5887 -161.1522 -153.0821 0.4519 1.2549 6.0947

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