GENERAL INFO

Title: 000228032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3
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: -591.637670881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0703 0.5477 -0.7765 4.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6056 -81.5518 -79.2254 -1.6552 1.2754 -0.2586

JOB |

Energies

Energy Value Units
SCF Done: -591.637708931 Eh
Zero-point correction 0.244626 Eh
Thermal correction to Energy 0.257575 Eh
Thermal correction to Enthalpy 0.258519 Eh
Thermal correction to Gibbs Free Energy 0.205082 Eh
Sum of electronic and zero-point Energies -591.393083 Eh
Sum of electronic and thermal Energies -591.380134 Eh
Sum of electronic and thermal Enthalpies -591.379190 Eh
Sum of electronic and thermal Free Energies -591.432627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0821 0.3310 -0.8349 4.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9213 -81.5979 -79.2641 -1.0125 1.2479 0.2684

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