GENERAL INFO

Title: 000222018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27N
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: -679.682494734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2365 -0.3044 -0.8973 0.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8631 -109.4504 -102.6335 -0.1601 1.4106 1.5084

JOB |

Energies

Energy Value Units
SCF Done: -679.682479996 Eh
Zero-point correction 0.392832 Eh
Thermal correction to Energy 0.411613 Eh
Thermal correction to Enthalpy 0.412558 Eh
Thermal correction to Gibbs Free Energy 0.343020 Eh
Sum of electronic and zero-point Energies -679.289648 Eh
Sum of electronic and thermal Energies -679.270867 Eh
Sum of electronic and thermal Enthalpies -679.269922 Eh
Sum of electronic and thermal Free Energies -679.339460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1735 0.1409 -0.9509 0.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0454 -109.8123 -102.2148 0.1372 -1.1307 -0.1199

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