GENERAL INFO

Title: 000234369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29N
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: -642.752800049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1670 0.1461 0.5584 0.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6249 -101.5904 -103.8886 -0.9048 0.8345 -0.4949

JOB |

Energies

Energy Value Units
SCF Done: -642.752793666 Eh
Zero-point correction 0.405964 Eh
Thermal correction to Energy 0.427817 Eh
Thermal correction to Enthalpy 0.428761 Eh
Thermal correction to Gibbs Free Energy 0.351171 Eh
Sum of electronic and zero-point Energies -642.346829 Eh
Sum of electronic and thermal Energies -642.324977 Eh
Sum of electronic and thermal Enthalpies -642.324033 Eh
Sum of electronic and thermal Free Energies -642.401623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1647 0.1327 -0.5624 0.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5140 -101.6599 -103.8895 0.4649 0.6285 0.4382

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