GENERAL INFO

Title: 000297756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2
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: -736.167472353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6797 -1.9457 -1.1364 2.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1868 -110.3033 -112.7299 10.8225 2.7736 -0.1328

JOB |

Energies

Energy Value Units
SCF Done: -736.167575647 Eh
Zero-point correction 0.434532 Eh
Thermal correction to Energy 0.454411 Eh
Thermal correction to Enthalpy 0.455355 Eh
Thermal correction to Gibbs Free Energy 0.383980 Eh
Sum of electronic and zero-point Energies -735.733044 Eh
Sum of electronic and thermal Energies -735.713164 Eh
Sum of electronic and thermal Enthalpies -735.712220 Eh
Sum of electronic and thermal Free Energies -735.783596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5430 2.0018 -1.1116 2.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4030 -109.3506 -112.5570 10.8537 -2.5764 -0.3328

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