GENERAL INFO

Title: 000250680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155730
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: -733.760365314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4219 0.1713 -0.0657 0.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8301 -108.7617 -109.5550 -3.0506 0.9024 -1.4130

JOB |

Energies

Energy Value Units
SCF Done: -733.760219531 Eh
Zero-point correction 0.388778 Eh
Thermal correction to Energy 0.407942 Eh
Thermal correction to Enthalpy 0.408886 Eh
Thermal correction to Gibbs Free Energy 0.338471 Eh
Sum of electronic and zero-point Energies -733.371441 Eh
Sum of electronic and thermal Energies -733.352278 Eh
Sum of electronic and thermal Enthalpies -733.351333 Eh
Sum of electronic and thermal Free Energies -733.421749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3952 0.2269 0.0636 0.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7956 -107.9899 -109.5353 3.1248 0.7046 1.4952

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