GENERAL INFO

Title: 000192284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 N 1 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: -986.767885931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 1.4719 0.8122 1.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7913 -149.4180 -146.5722 17.2455 3.4482 1.6812

JOB |

Energies

Energy Value Units
SCF Done: -986.767837628 Eh
Zero-point correction 0.502909 Eh
Thermal correction to Energy 0.526868 Eh
Thermal correction to Enthalpy 0.527812 Eh
Thermal correction to Gibbs Free Energy 0.449166 Eh
Sum of electronic and zero-point Energies -986.264929 Eh
Sum of electronic and thermal Energies -986.240970 Eh
Sum of electronic and thermal Enthalpies -986.240026 Eh
Sum of electronic and thermal Free Energies -986.318672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1101 1.5766 0.5800 1.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0138 -148.7402 -147.0691 17.9664 0.9502 2.4221

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