GENERAL INFO

Title: 000021922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13990
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: -424.550328863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0433 -0.5504 -1.4735 1.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0019 -60.8663 -63.7190 4.4962 4.4286 -1.0032

JOB |

Energies

Energy Value Units
SCF Done: -424.550305735 Eh
Zero-point correction 0.255616 Eh
Thermal correction to Energy 0.267058 Eh
Thermal correction to Enthalpy 0.268002 Eh
Thermal correction to Gibbs Free Energy 0.218165 Eh
Sum of electronic and zero-point Energies -424.294690 Eh
Sum of electronic and thermal Energies -424.283248 Eh
Sum of electronic and thermal Enthalpies -424.282304 Eh
Sum of electronic and thermal Free Energies -424.332141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 0.5039 1.4999 1.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8882 -60.7596 -63.9421 -4.2684 -4.6100 -1.0006

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