GENERAL INFO

Title: 000092514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -760.944173228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5125 0.8928 -0.2753 10.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2311 -104.3826 -112.6300 -6.0438 -1.4235 -2.5448

JOB |

Energies

Energy Value Units
SCF Done: -760.944176586 Eh
Zero-point correction 0.508635 Eh
Thermal correction to Energy 0.531715 Eh
Thermal correction to Enthalpy 0.532659 Eh
Thermal correction to Gibbs Free Energy 0.455115 Eh
Sum of electronic and zero-point Energies -760.435542 Eh
Sum of electronic and thermal Energies -760.412462 Eh
Sum of electronic and thermal Enthalpies -760.411517 Eh
Sum of electronic and thermal Free Energies -760.489062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9110 -0.7104 0.1511 10.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4081 -104.5068 -112.6231 5.5408 1.8848 -2.4752

Report data Creative Commons License
This HTML file Creative Commons License