GENERAL INFO

Title: 000036172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 3
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: -790.251931478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3691 1.8071 -1.1030 2.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9832 -111.0902 -119.3925 -0.3444 -2.9064 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -790.251789115 Eh
Zero-point correction 0.431813 Eh
Thermal correction to Energy 0.451116 Eh
Thermal correction to Enthalpy 0.452060 Eh
Thermal correction to Gibbs Free Energy 0.381030 Eh
Sum of electronic and zero-point Energies -789.819976 Eh
Sum of electronic and thermal Energies -789.800673 Eh
Sum of electronic and thermal Enthalpies -789.799729 Eh
Sum of electronic and thermal Free Energies -789.870760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3725 -2.0076 0.6640 2.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5145 -111.7481 -118.9494 -0.0565 2.7898 1.8708

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