GENERAL INFO

Title: 000146444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78675
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: -424.505433372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4102 -0.3068 -1.7269 1.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7405 -65.1982 -63.0518 2.5753 1.9324 -1.2715

JOB |

Energies

Energy Value Units
SCF Done: -424.505457769 Eh
Zero-point correction 0.251248 Eh
Thermal correction to Energy 0.264623 Eh
Thermal correction to Enthalpy 0.265568 Eh
Thermal correction to Gibbs Free Energy 0.209868 Eh
Sum of electronic and zero-point Energies -424.254210 Eh
Sum of electronic and thermal Energies -424.240834 Eh
Sum of electronic and thermal Enthalpies -424.239890 Eh
Sum of electronic and thermal Free Energies -424.295589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4068 0.0704 1.7533 1.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8113 -64.6072 -63.8006 -2.1100 2.1976 1.6156

Report data Creative Commons License
This HTML file Creative Commons License