GENERAL INFO

Title: 000049033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29992
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: -1098.99838814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2885 -4.2317 -1.1168 4.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3433 -153.6573 -152.9597 4.9453 2.1809 -2.4400

JOB |

Energies

Energy Value Units
SCF Done: -1098.99834846 Eh
Zero-point correction 0.502697 Eh
Thermal correction to Energy 0.529891 Eh
Thermal correction to Enthalpy 0.530835 Eh
Thermal correction to Gibbs Free Energy 0.440782 Eh
Sum of electronic and zero-point Energies -1098.495651 Eh
Sum of electronic and thermal Energies -1098.468458 Eh
Sum of electronic and thermal Enthalpies -1098.467513 Eh
Sum of electronic and thermal Free Energies -1098.557567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3341 -4.3591 0.1739 4.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0727 -155.5909 -151.6578 5.2292 0.9719 -1.4122

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