GENERAL INFO

Title: 000223724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N6
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: -796.712960140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4950 -0.4411 0.3843 4.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3196 -111.2873 -109.1930 0.8764 1.9907 -0.9691

JOB |

Energies

Energy Value Units
SCF Done: -796.712823755 Eh
Zero-point correction 0.318979 Eh
Thermal correction to Energy 0.336925 Eh
Thermal correction to Enthalpy 0.337869 Eh
Thermal correction to Gibbs Free Energy 0.272066 Eh
Sum of electronic and zero-point Energies -796.393844 Eh
Sum of electronic and thermal Energies -796.375899 Eh
Sum of electronic and thermal Enthalpies -796.374955 Eh
Sum of electronic and thermal Free Energies -796.440758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5028 -0.2056 0.4819 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3597 -111.6777 -108.7298 0.5916 1.1607 -0.4624

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