GENERAL INFO

Title: 000083131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -425.726869805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0151 1.9571 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1015 -66.3696 -65.1654 -3.5516 0.0287 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -425.726873814 Eh
Zero-point correction 0.274522 Eh
Thermal correction to Energy 0.288455 Eh
Thermal correction to Enthalpy 0.289399 Eh
Thermal correction to Gibbs Free Energy 0.232817 Eh
Sum of electronic and zero-point Energies -425.452352 Eh
Sum of electronic and thermal Energies -425.438419 Eh
Sum of electronic and thermal Enthalpies -425.437475 Eh
Sum of electronic and thermal Free Energies -425.494057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0006 -1.9571 1.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0176 -66.4536 -65.2514 3.5118 -0.0036 0.0000

Report data Creative Commons License
This HTML file Creative Commons License