GENERAL INFO

Title: 000190391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 N 1 O 2
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: -1099.94084065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8512 -3.7079 0.3470 3.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4992 -171.4456 -159.8574 -25.3597 0.6568 -1.0842

JOB |

Energies

Energy Value Units
SCF Done: -1099.94085065 Eh
Zero-point correction 0.510138 Eh
Thermal correction to Energy 0.536677 Eh
Thermal correction to Enthalpy 0.537621 Eh
Thermal correction to Gibbs Free Energy 0.454638 Eh
Sum of electronic and zero-point Energies -1099.430712 Eh
Sum of electronic and thermal Energies -1099.404174 Eh
Sum of electronic and thermal Enthalpies -1099.403230 Eh
Sum of electronic and thermal Free Energies -1099.486213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9830 -3.6063 0.7905 3.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7159 -173.4644 -159.7855 -23.6099 3.7949 0.4352

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