GENERAL INFO

Title: 000114238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -680.867048499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2584 0.9001 0.5332 1.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6746 -106.6446 -106.2378 -0.5565 -4.7882 -1.0218

JOB |

Energies

Energy Value Units
SCF Done: -680.866844586 Eh
Zero-point correction 0.413497 Eh
Thermal correction to Energy 0.434733 Eh
Thermal correction to Enthalpy 0.435677 Eh
Thermal correction to Gibbs Free Energy 0.361573 Eh
Sum of electronic and zero-point Energies -680.453348 Eh
Sum of electronic and thermal Energies -680.432112 Eh
Sum of electronic and thermal Enthalpies -680.431167 Eh
Sum of electronic and thermal Free Energies -680.505271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2537 -0.6309 -0.8421 1.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3214 -107.0566 -104.2794 1.4848 3.3474 -1.6944

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