GENERAL INFO

Title: 000210896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N6O
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: -911.125195960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3533 -0.3125 0.0821 4.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8058 -104.3248 -116.0742 2.7686 -6.8314 8.2281

JOB |

Energies

Energy Value Units
SCF Done: -911.125076841 Eh
Zero-point correction 0.356538 Eh
Thermal correction to Energy 0.375051 Eh
Thermal correction to Enthalpy 0.375995 Eh
Thermal correction to Gibbs Free Energy 0.308239 Eh
Sum of electronic and zero-point Energies -910.768539 Eh
Sum of electronic and thermal Energies -910.750026 Eh
Sum of electronic and thermal Enthalpies -910.749082 Eh
Sum of electronic and thermal Free Energies -910.816837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2752 0.8680 0.1463 4.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0476 -100.6728 -119.9284 3.3629 6.3532 -2.8127

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