GENERAL INFO

Title: 000193067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -847.599761670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3016 -1.5276 -1.1634 14.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8137 -48.6446 -105.9898 9.2785 -1.0665 2.6840

JOB |

Energies

Energy Value Units
SCF Done: -847.599732005 Eh
Zero-point correction 0.425337 Eh
Thermal correction to Energy 0.446687 Eh
Thermal correction to Enthalpy 0.447631 Eh
Thermal correction to Gibbs Free Energy 0.374970 Eh
Sum of electronic and zero-point Energies -847.174395 Eh
Sum of electronic and thermal Energies -847.153045 Eh
Sum of electronic and thermal Enthalpies -847.152101 Eh
Sum of electronic and thermal Free Energies -847.224762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9566 1.6553 0.4592 12.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9731 -48.1972 -105.7650 -9.1717 4.4091 2.6961

Report data Creative Commons License
This HTML file Creative Commons License