GENERAL INFO

Title: 000202430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -619.571907391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8737 0.3322 4.0851 5.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0674 -92.5906 -106.2750 -1.9164 -10.1116 -1.3137

JOB |

Energies

Energy Value Units
SCF Done: -619.571915538 Eh
Zero-point correction 0.367100 Eh
Thermal correction to Energy 0.386387 Eh
Thermal correction to Enthalpy 0.387331 Eh
Thermal correction to Gibbs Free Energy 0.320392 Eh
Sum of electronic and zero-point Energies -619.204815 Eh
Sum of electronic and thermal Energies -619.185528 Eh
Sum of electronic and thermal Enthalpies -619.184584 Eh
Sum of electronic and thermal Free Energies -619.251523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8748 0.0905 -4.0970 5.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6346 -92.3471 -107.0517 1.5212 -10.6995 0.4627

Report data Creative Commons License
This HTML file Creative Commons License