GENERAL INFO

Title: 000023819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 6
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: -644.502839276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 -0.0211 0.0110 0.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3537 -75.4488 -90.9326 -0.1783 -15.4958 -5.1059

JOB |

Energies

Energy Value Units
SCF Done: -644.502842382 Eh
Zero-point correction 0.293377 Eh
Thermal correction to Energy 0.310875 Eh
Thermal correction to Enthalpy 0.311819 Eh
Thermal correction to Gibbs Free Energy 0.244921 Eh
Sum of electronic and zero-point Energies -644.209465 Eh
Sum of electronic and thermal Energies -644.191967 Eh
Sum of electronic and thermal Enthalpies -644.191023 Eh
Sum of electronic and thermal Free Energies -644.257921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 0.0217 -0.0099 0.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1878 -74.9190 -91.6250 -0.5559 15.1121 -4.1350

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