GENERAL INFO

Title: 000144458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -580.313077237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 0.0020 -0.0035 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8772 -86.8680 -89.6752 0.0042 -0.0157 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -580.313051619 Eh
Zero-point correction 0.346632 Eh
Thermal correction to Energy 0.360419 Eh
Thermal correction to Enthalpy 0.361363 Eh
Thermal correction to Gibbs Free Energy 0.307868 Eh
Sum of electronic and zero-point Energies -579.966420 Eh
Sum of electronic and thermal Energies -579.952633 Eh
Sum of electronic and thermal Enthalpies -579.951689 Eh
Sum of electronic and thermal Free Energies -580.005183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0039 -0.0028 0.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6758 -86.8668 -86.8788 0.0024 0.0404 0.0012

Report data Creative Commons License
This HTML file Creative Commons License