GENERAL INFO

Title: 000106337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84515
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: -758.137054314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7486 2.9473 -0.8269 4.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2705 -130.3003 -115.3031 -30.4696 5.6743 1.7869

JOB |

Energies

Energy Value Units
SCF Done: -758.137080583 Eh
Zero-point correction 0.444442 Eh
Thermal correction to Energy 0.468929 Eh
Thermal correction to Enthalpy 0.469873 Eh
Thermal correction to Gibbs Free Energy 0.384356 Eh
Sum of electronic and zero-point Energies -757.692639 Eh
Sum of electronic and thermal Energies -757.668152 Eh
Sum of electronic and thermal Enthalpies -757.667208 Eh
Sum of electronic and thermal Free Energies -757.752725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9056 -2.7874 0.8471 4.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1235 -126.5746 -115.4307 28.6550 -6.2683 1.6809

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