GENERAL INFO

Title: 000042788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -605.252158366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4514 -3.2574 -2.3092 4.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7734 -71.6098 -81.3482 -5.7882 3.5636 -0.5788

JOB |

Energies

Energy Value Units
SCF Done: -605.252162619 Eh
Zero-point correction 0.265307 Eh
Thermal correction to Energy 0.281562 Eh
Thermal correction to Enthalpy 0.282506 Eh
Thermal correction to Gibbs Free Energy 0.219061 Eh
Sum of electronic and zero-point Energies -604.986856 Eh
Sum of electronic and thermal Energies -604.970601 Eh
Sum of electronic and thermal Enthalpies -604.969657 Eh
Sum of electronic and thermal Free Energies -605.033101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4337 3.2406 2.3435 4.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7044 -71.8602 -81.4870 5.5711 -3.2990 -0.5659

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