GENERAL INFO

Title: 000168213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2
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: -695.708336379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.8352 0.0010 0.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1010 -105.9020 -102.4570 -0.0001 -0.0932 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -695.708333769 Eh
Zero-point correction 0.389848 Eh
Thermal correction to Energy 0.404364 Eh
Thermal correction to Enthalpy 0.405308 Eh
Thermal correction to Gibbs Free Energy 0.349773 Eh
Sum of electronic and zero-point Energies -695.318485 Eh
Sum of electronic and thermal Energies -695.303970 Eh
Sum of electronic and thermal Enthalpies -695.303026 Eh
Sum of electronic and thermal Free Energies -695.358561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.8352 0.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1015 -102.4564 -105.9126 -0.0912 0.0001 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License