GENERAL INFO

Title: 000286627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O
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: -800.538382859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5134 -1.2823 -3.3669 8.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7584 -111.5518 -110.0759 5.2923 14.9730 -0.3201

JOB |

Energies

Energy Value Units
SCF Done: -800.538441692 Eh
Zero-point correction 0.317716 Eh
Thermal correction to Energy 0.336740 Eh
Thermal correction to Enthalpy 0.337684 Eh
Thermal correction to Gibbs Free Energy 0.268020 Eh
Sum of electronic and zero-point Energies -800.220726 Eh
Sum of electronic and thermal Energies -800.201702 Eh
Sum of electronic and thermal Enthalpies -800.200758 Eh
Sum of electronic and thermal Free Energies -800.270422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0794 -1.8787 -0.7928 8.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7489 -102.8034 -111.3149 14.4554 2.5761 0.4364

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