GENERAL INFO

Title: 000047346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 35 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -797.707895838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0032 1.0317 2.6905 4.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1086 -116.5496 -123.5392 -10.3435 -21.0926 -0.3082

JOB |

Energies

Energy Value Units
SCF Done: -797.707806882 Eh
Zero-point correction 0.489845 Eh
Thermal correction to Energy 0.514832 Eh
Thermal correction to Enthalpy 0.515777 Eh
Thermal correction to Gibbs Free Energy 0.428171 Eh
Sum of electronic and zero-point Energies -797.217962 Eh
Sum of electronic and thermal Energies -797.192974 Eh
Sum of electronic and thermal Enthalpies -797.192030 Eh
Sum of electronic and thermal Free Energies -797.279636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9872 1.3619 -2.5581 4.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3710 -116.6979 -123.7821 12.9653 -20.2370 1.2863

Report data Creative Commons License
This HTML file Creative Commons License