GENERAL INFO

Title: 000213558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N6
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: -797.983998062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2859 -0.6927 -0.1659 0.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3994 -96.5294 -111.3501 -0.1746 -3.2587 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -797.983884008 Eh
Zero-point correction 0.345495 Eh
Thermal correction to Energy 0.363923 Eh
Thermal correction to Enthalpy 0.364868 Eh
Thermal correction to Gibbs Free Energy 0.295950 Eh
Sum of electronic and zero-point Energies -797.638389 Eh
Sum of electronic and thermal Energies -797.619961 Eh
Sum of electronic and thermal Enthalpies -797.619016 Eh
Sum of electronic and thermal Free Energies -797.687934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3623 -0.6690 -0.1005 0.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1058 -96.8494 -111.4205 -0.3310 -2.6444 -1.4906

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