GENERAL INFO

Title: 000005572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -909.444667190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4320 -1.6859 -1.0973 2.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4329 -130.0483 -131.3991 1.8919 -1.1695 -4.1375

JOB |

Energies

Energy Value Units
SCF Done: -909.444636954 Eh
Zero-point correction 0.469784 Eh
Thermal correction to Energy 0.490387 Eh
Thermal correction to Enthalpy 0.491331 Eh
Thermal correction to Gibbs Free Energy 0.420632 Eh
Sum of electronic and zero-point Energies -908.974853 Eh
Sum of electronic and thermal Energies -908.954250 Eh
Sum of electronic and thermal Enthalpies -908.953306 Eh
Sum of electronic and thermal Free Energies -909.024005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2504 -1.8312 -1.0867 2.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9459 -130.1583 -131.3674 0.6227 -0.7249 -4.3530

Report data Creative Commons License
This HTML file Creative Commons License