GENERAL INFO

Title: 000106432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 4 O 2
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: -876.800792628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3371 1.3521 -5.5877 6.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5489 -111.7567 -120.6505 15.1449 -3.7394 0.1873

JOB |

Energies

Energy Value Units
SCF Done: -876.800726275 Eh
Zero-point correction 0.344727 Eh
Thermal correction to Energy 0.364186 Eh
Thermal correction to Enthalpy 0.365131 Eh
Thermal correction to Gibbs Free Energy 0.293888 Eh
Sum of electronic and zero-point Energies -876.455999 Eh
Sum of electronic and thermal Energies -876.436540 Eh
Sum of electronic and thermal Enthalpies -876.435596 Eh
Sum of electronic and thermal Free Energies -876.506839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8378 1.6370 5.1750 6.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6608 -111.5383 -119.9907 -15.4324 -4.0833 0.9962

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