GENERAL INFO

Title: 000040415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -679.700400832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0671 -0.0378 -0.7506 0.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5666 -104.8650 -107.1331 0.2278 2.6326 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -679.700490935 Eh
Zero-point correction 0.401091 Eh
Thermal correction to Energy 0.416338 Eh
Thermal correction to Enthalpy 0.417283 Eh
Thermal correction to Gibbs Free Energy 0.357701 Eh
Sum of electronic and zero-point Energies -679.299400 Eh
Sum of electronic and thermal Energies -679.284153 Eh
Sum of electronic and thermal Enthalpies -679.283208 Eh
Sum of electronic and thermal Free Energies -679.342790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0625 0.0272 0.7516 0.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6013 -104.8792 -107.1150 0.0077 2.6251 -0.1648

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