GENERAL INFO

Title: 000006648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.824779621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0812 0.9167 -4.0439 13.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1387 -108.3070 -118.1105 -0.0315 8.0038 0.5000

JOB |

Energies

Energy Value Units
SCF Done: -870.824767903 Eh
Zero-point correction 0.468861 Eh
Thermal correction to Energy 0.491298 Eh
Thermal correction to Enthalpy 0.492242 Eh
Thermal correction to Gibbs Free Energy 0.416429 Eh
Sum of electronic and zero-point Energies -870.355907 Eh
Sum of electronic and thermal Energies -870.333470 Eh
Sum of electronic and thermal Enthalpies -870.332526 Eh
Sum of electronic and thermal Free Energies -870.408339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2714 0.7072 -3.2020 13.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3752 -108.4206 -119.0574 -1.1391 3.6791 -0.8928

Report data Creative Commons License
This HTML file Creative Commons License