GENERAL INFO

Title: 000129733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2
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: -809.898604836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 1.4832 0.5842 1.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4418 -109.0362 -128.4539 9.7325 -1.9029 -0.4535

JOB |

Energies

Energy Value Units
SCF Done: -809.898570297 Eh
Zero-point correction 0.401987 Eh
Thermal correction to Energy 0.421961 Eh
Thermal correction to Enthalpy 0.422905 Eh
Thermal correction to Gibbs Free Energy 0.352383 Eh
Sum of electronic and zero-point Energies -809.496584 Eh
Sum of electronic and thermal Energies -809.476609 Eh
Sum of electronic and thermal Enthalpies -809.475665 Eh
Sum of electronic and thermal Free Energies -809.546187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 1.4752 -0.6046 1.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7920 -109.6536 -128.5712 -10.1214 -1.0791 -0.0843

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