GENERAL INFO

Title: 000096200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -657.568348181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3460 -0.0416 -0.1212 0.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8267 -98.3791 -101.1010 3.9746 -1.8827 0.6104

JOB |

Energies

Energy Value Units
SCF Done: -657.568381861 Eh
Zero-point correction 0.374597 Eh
Thermal correction to Energy 0.394020 Eh
Thermal correction to Enthalpy 0.394964 Eh
Thermal correction to Gibbs Free Energy 0.323645 Eh
Sum of electronic and zero-point Energies -657.193785 Eh
Sum of electronic and thermal Energies -657.174362 Eh
Sum of electronic and thermal Enthalpies -657.173418 Eh
Sum of electronic and thermal Free Energies -657.244737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3462 -0.0307 -0.1232 0.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4410 -98.6474 -101.1567 3.5610 -1.8377 0.6444

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