GENERAL INFO

Title: 000025853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -910.615185299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4425 0.2739 0.0407 0.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7473 -132.9370 -133.6790 0.1037 4.5935 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -910.615097350 Eh
Zero-point correction 0.488668 Eh
Thermal correction to Energy 0.512871 Eh
Thermal correction to Enthalpy 0.513815 Eh
Thermal correction to Gibbs Free Energy 0.435005 Eh
Sum of electronic and zero-point Energies -910.126429 Eh
Sum of electronic and thermal Energies -910.102227 Eh
Sum of electronic and thermal Enthalpies -910.101282 Eh
Sum of electronic and thermal Free Energies -910.180092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4056 0.3280 -0.0081 0.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5991 -132.9045 -134.8330 0.0294 4.4026 0.6059

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