GENERAL INFO

Title: 000232327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O
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: -667.962549977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2899 2.4707 -2.8500 5.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1589 -85.8705 -93.2931 -3.0536 -1.8775 -1.6472

JOB |

Energies

Energy Value Units
SCF Done: -667.962548080 Eh
Zero-point correction 0.269163 Eh
Thermal correction to Energy 0.285577 Eh
Thermal correction to Enthalpy 0.286521 Eh
Thermal correction to Gibbs Free Energy 0.223316 Eh
Sum of electronic and zero-point Energies -667.693386 Eh
Sum of electronic and thermal Energies -667.676971 Eh
Sum of electronic and thermal Enthalpies -667.676027 Eh
Sum of electronic and thermal Free Energies -667.739232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4365 3.5869 0.2826 5.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5615 -88.1581 -91.5653 -1.9595 -3.5158 3.2755

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