GENERAL INFO

Title: 000210895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126775
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: -911.123332547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 1.7562 -0.7460 1.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2006 -111.3226 -115.1987 -7.9895 6.0813 -6.8873

JOB |

Energies

Energy Value Units
SCF Done: -911.123215549 Eh
Zero-point correction 0.356255 Eh
Thermal correction to Energy 0.374812 Eh
Thermal correction to Enthalpy 0.375756 Eh
Thermal correction to Gibbs Free Energy 0.307460 Eh
Sum of electronic and zero-point Energies -910.766961 Eh
Sum of electronic and thermal Energies -910.748403 Eh
Sum of electronic and thermal Enthalpies -910.747459 Eh
Sum of electronic and thermal Free Energies -910.815756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0819 1.9103 -0.0635 1.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5700 -104.1574 -119.5401 7.6163 1.6316 3.4823

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