GENERAL INFO

Title: 000273886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170306
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: -658.862318777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1001 -0.0325 0.0940 0.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9216 -106.2986 -97.3589 -1.6574 0.8136 -1.5071

JOB |

Energies

Energy Value Units
SCF Done: -658.862220919 Eh
Zero-point correction 0.403262 Eh
Thermal correction to Energy 0.419639 Eh
Thermal correction to Enthalpy 0.420584 Eh
Thermal correction to Gibbs Free Energy 0.358390 Eh
Sum of electronic and zero-point Energies -658.458959 Eh
Sum of electronic and thermal Energies -658.442581 Eh
Sum of electronic and thermal Enthalpies -658.441637 Eh
Sum of electronic and thermal Free Energies -658.503831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1010 -0.0085 0.0979 0.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1923 -106.0029 -97.3853 -1.9475 -1.4491 -1.5750

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