GENERAL INFO

Title: 000118143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.545657547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 -0.0546 0.5496 0.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6422 -61.3205 -68.4281 0.5407 3.8205 -1.7767

JOB |

Energies

Energy Value Units
SCF Done: -424.545538026 Eh
Zero-point correction 0.254716 Eh
Thermal correction to Energy 0.266070 Eh
Thermal correction to Enthalpy 0.267014 Eh
Thermal correction to Gibbs Free Energy 0.217524 Eh
Sum of electronic and zero-point Energies -424.290822 Eh
Sum of electronic and thermal Energies -424.279468 Eh
Sum of electronic and thermal Enthalpies -424.278524 Eh
Sum of electronic and thermal Free Energies -424.328014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0815 -0.2156 0.5091 0.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7101 -60.9134 -68.7180 -0.6261 3.8727 0.5068

Report data Creative Commons License
This HTML file Creative Commons License