GENERAL INFO

Title: 000143516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -485.788833882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0099 -0.0855 -0.0753 1.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4777 -73.7259 -76.1527 -0.8081 0.5437 -0.2926

JOB |

Energies

Energy Value Units
SCF Done: -485.788835018 Eh
Zero-point correction 0.299756 Eh
Thermal correction to Energy 0.312551 Eh
Thermal correction to Enthalpy 0.313496 Eh
Thermal correction to Gibbs Free Energy 0.262115 Eh
Sum of electronic and zero-point Energies -485.489079 Eh
Sum of electronic and thermal Energies -485.476284 Eh
Sum of electronic and thermal Enthalpies -485.475339 Eh
Sum of electronic and thermal Free Energies -485.526720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0146 -0.0289 -0.0504 1.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6489 -73.6555 -76.1707 -0.5958 0.5664 -0.3405

Report data Creative Commons License
This HTML file Creative Commons License