GENERAL INFO

Title: 000023563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -603.558596396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0928 -0.2337 0.5553 0.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3728 -94.9209 -97.1850 0.3614 0.3435 1.3495

JOB |

Energies

Energy Value Units
SCF Done: -603.558636328 Eh
Zero-point correction 0.386867 Eh
Thermal correction to Energy 0.402864 Eh
Thermal correction to Enthalpy 0.403809 Eh
Thermal correction to Gibbs Free Energy 0.343622 Eh
Sum of electronic and zero-point Energies -603.171770 Eh
Sum of electronic and thermal Energies -603.155772 Eh
Sum of electronic and thermal Enthalpies -603.154828 Eh
Sum of electronic and thermal Free Energies -603.215015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -0.0133 0.6099 0.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3941 -94.2853 -97.8407 0.4721 0.2955 0.0291

Report data Creative Commons License
This HTML file Creative Commons License