GENERAL INFO

Title: 000168808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.974196620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 0.4395 -0.8782 0.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5403 -126.7223 -123.9039 -0.0072 -1.3768 1.7877

JOB |

Energies

Energy Value Units
SCF Done: -762.974192455 Eh
Zero-point correction 0.535865 Eh
Thermal correction to Energy 0.562403 Eh
Thermal correction to Enthalpy 0.563347 Eh
Thermal correction to Gibbs Free Energy 0.474410 Eh
Sum of electronic and zero-point Energies -762.438328 Eh
Sum of electronic and thermal Energies -762.411790 Eh
Sum of electronic and thermal Enthalpies -762.410846 Eh
Sum of electronic and thermal Free Energies -762.499782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0227 0.4379 0.8789 0.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5529 -126.7309 -123.9060 0.0008 -1.3644 -1.8103

Report data Creative Commons License
This HTML file Creative Commons License