GENERAL INFO

Title: 000052103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -643.196465173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0804 -2.1017 -1.4710 2.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9096 -85.2434 -90.8527 -0.0568 -0.0059 0.7059

JOB |

Energies

Energy Value Units
SCF Done: -643.196483410 Eh
Zero-point correction 0.430265 Eh
Thermal correction to Energy 0.447440 Eh
Thermal correction to Enthalpy 0.448384 Eh
Thermal correction to Gibbs Free Energy 0.386292 Eh
Sum of electronic and zero-point Energies -642.766219 Eh
Sum of electronic and thermal Energies -642.749043 Eh
Sum of electronic and thermal Enthalpies -642.748099 Eh
Sum of electronic and thermal Free Energies -642.810191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 2.0847 1.4327 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9132 -85.2549 -90.8745 -0.1574 0.1585 0.6975

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