GENERAL INFO

Title: 000244890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2
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: -733.736653086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4250 1.9900 -1.0507 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3647 -115.4943 -107.6346 -1.6602 -2.2383 5.4822

JOB |

Energies

Energy Value Units
SCF Done: -733.736546615 Eh
Zero-point correction 0.385252 Eh
Thermal correction to Energy 0.405760 Eh
Thermal correction to Enthalpy 0.406704 Eh
Thermal correction to Gibbs Free Energy 0.336043 Eh
Sum of electronic and zero-point Energies -733.351294 Eh
Sum of electronic and thermal Energies -733.330786 Eh
Sum of electronic and thermal Enthalpies -733.329842 Eh
Sum of electronic and thermal Free Energies -733.400504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6522 1.9763 -0.9558 2.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4660 -115.8718 -107.0884 -0.2422 -2.9634 4.8712

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