GENERAL INFO

Title: 000128361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66138
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: -1097.81754813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1371 0.8097 -0.6251 4.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3935 -141.2524 -151.1058 23.5175 8.0998 -1.4033

JOB |

Energies

Energy Value Units
SCF Done: -1097.81742310 Eh
Zero-point correction 0.483563 Eh
Thermal correction to Energy 0.508021 Eh
Thermal correction to Enthalpy 0.508965 Eh
Thermal correction to Gibbs Free Energy 0.430830 Eh
Sum of electronic and zero-point Energies -1097.333860 Eh
Sum of electronic and thermal Energies -1097.309402 Eh
Sum of electronic and thermal Enthalpies -1097.308458 Eh
Sum of electronic and thermal Free Energies -1097.386593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1105 0.9388 -0.6187 4.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1423 -143.0181 -151.0645 25.6511 7.9983 -2.0395

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