GENERAL INFO

Title: 000105222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86846
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: -758.215950532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5637 0.6941 -0.6601 1.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5184 -118.6381 -117.9467 -9.1807 8.6604 4.5239

JOB |

Energies

Energy Value Units
SCF Done: -758.215779289 Eh
Zero-point correction 0.447430 Eh
Thermal correction to Energy 0.469761 Eh
Thermal correction to Enthalpy 0.470705 Eh
Thermal correction to Gibbs Free Energy 0.391937 Eh
Sum of electronic and zero-point Energies -757.768350 Eh
Sum of electronic and thermal Energies -757.746018 Eh
Sum of electronic and thermal Enthalpies -757.745074 Eh
Sum of electronic and thermal Free Energies -757.823843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5687 0.9496 -0.0315 1.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4529 -122.9577 -113.7711 12.7472 -0.4718 0.3546

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