GENERAL INFO

Title: 000122399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -541.088148310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3863 -0.9742 -1.0223 4.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6807 -82.4982 -80.5799 -8.9816 -3.5822 1.6491

JOB |

Energies

Energy Value Units
SCF Done: -541.088146590 Eh
Zero-point correction 0.312759 Eh
Thermal correction to Energy 0.329766 Eh
Thermal correction to Enthalpy 0.330710 Eh
Thermal correction to Gibbs Free Energy 0.265587 Eh
Sum of electronic and zero-point Energies -540.775388 Eh
Sum of electronic and thermal Energies -540.758381 Eh
Sum of electronic and thermal Enthalpies -540.757437 Eh
Sum of electronic and thermal Free Energies -540.822559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3808 1.0403 0.9798 4.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8288 -82.5896 -80.6718 9.8489 3.4418 1.6789

Report data Creative Commons License
This HTML file Creative Commons License