GENERAL INFO

Title: 000160893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -756.188115724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6693 -2.0069 0.0281 4.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0186 -91.6537 -100.1271 -4.8441 0.5894 -0.1760

JOB |

Energies

Energy Value Units
SCF Done: -756.188125468 Eh
Zero-point correction 0.425997 Eh
Thermal correction to Energy 0.443421 Eh
Thermal correction to Enthalpy 0.444365 Eh
Thermal correction to Gibbs Free Energy 0.382672 Eh
Sum of electronic and zero-point Energies -755.762128 Eh
Sum of electronic and thermal Energies -755.744704 Eh
Sum of electronic and thermal Enthalpies -755.743760 Eh
Sum of electronic and thermal Free Energies -755.805454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4076 -1.5063 -0.0952 3.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3626 -92.0392 -100.1477 -4.3896 0.1650 0.1987

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