GENERAL INFO

Title: 000018385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -922.151321903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8381 0.6348 -1.4299 7.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3353 -122.5229 -122.4075 -2.9685 -6.9682 0.6243

JOB |

Energies

Energy Value Units
SCF Done: -922.151273188 Eh
Zero-point correction 0.405673 Eh
Thermal correction to Energy 0.424889 Eh
Thermal correction to Enthalpy 0.425833 Eh
Thermal correction to Gibbs Free Energy 0.356693 Eh
Sum of electronic and zero-point Energies -921.745600 Eh
Sum of electronic and thermal Energies -921.726384 Eh
Sum of electronic and thermal Enthalpies -921.725440 Eh
Sum of electronic and thermal Free Energies -921.794581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6960 -1.0998 1.7790 7.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5035 -122.2350 -123.1628 0.9417 8.1895 1.1478

Report data Creative Commons License
This HTML file Creative Commons License