GENERAL INFO

Title: 000231573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2
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: -658.845352843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.2912 0.0000 0.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2074 -98.6132 -103.7251 -0.0014 3.8847 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -658.845342297 Eh
Zero-point correction 0.401722 Eh
Thermal correction to Energy 0.419307 Eh
Thermal correction to Enthalpy 0.420251 Eh
Thermal correction to Gibbs Free Energy 0.355326 Eh
Sum of electronic and zero-point Energies -658.443620 Eh
Sum of electronic and thermal Energies -658.426035 Eh
Sum of electronic and thermal Enthalpies -658.425091 Eh
Sum of electronic and thermal Free Energies -658.490017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.2911 -0.0001 0.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3115 -98.5891 -103.6209 -0.0006 3.9302 0.0013

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