GENERAL INFO

Title: 000106205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -667.091064037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1123 0.3711 0.5835 2.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0128 -62.0642 -86.5352 1.0054 4.6683 -6.3830

JOB |

Energies

Energy Value Units
SCF Done: -667.091063474 Eh
Zero-point correction 0.256639 Eh
Thermal correction to Energy 0.272768 Eh
Thermal correction to Enthalpy 0.273712 Eh
Thermal correction to Gibbs Free Energy 0.212722 Eh
Sum of electronic and zero-point Energies -666.834425 Eh
Sum of electronic and thermal Energies -666.818295 Eh
Sum of electronic and thermal Enthalpies -666.817351 Eh
Sum of electronic and thermal Free Energies -666.878342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9001 -0.0535 -0.6013 2.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2032 -61.8329 -86.7771 -1.0817 4.6394 5.8986

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