GENERAL INFO

Title: 000223186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NO2
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: -869.182966815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1198 6.0288 2.2100 6.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6965 -129.3985 -121.4143 22.6440 11.8515 0.4858

JOB |

Energies

Energy Value Units
SCF Done: -869.182909158 Eh
Zero-point correction 0.426135 Eh
Thermal correction to Energy 0.448533 Eh
Thermal correction to Enthalpy 0.449477 Eh
Thermal correction to Gibbs Free Energy 0.375568 Eh
Sum of electronic and zero-point Energies -868.756774 Eh
Sum of electronic and thermal Energies -868.734376 Eh
Sum of electronic and thermal Enthalpies -868.733432 Eh
Sum of electronic and thermal Free Energies -868.807341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 -6.3726 -0.7791 6.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0951 -126.9262 -121.9185 -25.0074 -6.2764 2.6812

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