GENERAL INFO

Title: 000245858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152103
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: -658.863461538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9169 -1.6844 2.6898 3.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6732 -102.4680 -102.5727 -11.3512 14.6598 0.8831

JOB |

Energies

Energy Value Units
SCF Done: -658.863441806 Eh
Zero-point correction 0.398000 Eh
Thermal correction to Energy 0.418318 Eh
Thermal correction to Enthalpy 0.419262 Eh
Thermal correction to Gibbs Free Energy 0.344777 Eh
Sum of electronic and zero-point Energies -658.465442 Eh
Sum of electronic and thermal Energies -658.445124 Eh
Sum of electronic and thermal Enthalpies -658.444179 Eh
Sum of electronic and thermal Free Energies -658.518665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9158 2.6758 -1.7072 3.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -103.2263 -101.9279 16.9938 -8.6763 0.6562

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