GENERAL INFO

Title: 000142919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 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: -504.197521348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 -1.0851 1.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7990 -79.2417 -78.2711 -0.7091 0.0018 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -504.197458224 Eh
Zero-point correction 0.326531 Eh
Thermal correction to Energy 0.342503 Eh
Thermal correction to Enthalpy 0.343447 Eh
Thermal correction to Gibbs Free Energy 0.286364 Eh
Sum of electronic and zero-point Energies -503.870928 Eh
Sum of electronic and thermal Energies -503.854955 Eh
Sum of electronic and thermal Enthalpies -503.854011 Eh
Sum of electronic and thermal Free Energies -503.911095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.0848 -0.0007 1.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6701 -78.4485 -79.3694 -0.0015 0.4199 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License