GENERAL INFO

Title: 000111737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -684.472360624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 0.6797 0.6253 0.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9106 -114.5282 -109.5758 4.0715 5.2418 -0.6719

JOB |

Energies

Energy Value Units
SCF Done: -684.472356699 Eh
Zero-point correction 0.480979 Eh
Thermal correction to Energy 0.504593 Eh
Thermal correction to Enthalpy 0.505537 Eh
Thermal correction to Gibbs Free Energy 0.424740 Eh
Sum of electronic and zero-point Energies -683.991378 Eh
Sum of electronic and thermal Energies -683.967764 Eh
Sum of electronic and thermal Enthalpies -683.966820 Eh
Sum of electronic and thermal Free Energies -684.047617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 0.6622 0.6440 0.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9212 -114.5173 -109.6049 3.9188 5.3382 -0.8230

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