GENERAL INFO

Title: 000040429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -758.208418522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 0.2323 -0.5838 0.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9305 -118.0906 -119.6921 0.7663 -1.8479 0.9296

JOB |

Energies

Energy Value Units
SCF Done: -758.207869085 Eh
Zero-point correction 0.457064 Eh
Thermal correction to Energy 0.472820 Eh
Thermal correction to Enthalpy 0.473765 Eh
Thermal correction to Gibbs Free Energy 0.414891 Eh
Sum of electronic and zero-point Energies -757.750805 Eh
Sum of electronic and thermal Energies -757.735049 Eh
Sum of electronic and thermal Enthalpies -757.734105 Eh
Sum of electronic and thermal Free Energies -757.792979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 -0.1362 -0.6131 0.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9087 -117.8348 -119.9983 0.4453 1.8708 -0.6154

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