GENERAL INFO

Title: 000292517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N2
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: -737.339701806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0020 -0.6003 0.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2539 -118.7223 -111.9568 1.3504 -0.0017 0.0308

JOB |

Energies

Energy Value Units
SCF Done: -737.339745566 Eh
Zero-point correction 0.451122 Eh
Thermal correction to Energy 0.474879 Eh
Thermal correction to Enthalpy 0.475823 Eh
Thermal correction to Gibbs Free Energy 0.394944 Eh
Sum of electronic and zero-point Energies -736.888623 Eh
Sum of electronic and thermal Energies -736.864867 Eh
Sum of electronic and thermal Enthalpies -736.863923 Eh
Sum of electronic and thermal Free Energies -736.944802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0007 -0.5998 0.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6093 -116.3621 -111.7923 4.5775 0.0043 -0.0025

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