GENERAL INFO

Title: 000132833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.502694235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9045 -3.4938 -0.4005 5.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6110 -89.3957 -83.7519 -2.4873 -0.8965 -0.8677

JOB |

Energies

Energy Value Units
SCF Done: -611.502697859 Eh
Zero-point correction 0.232730 Eh
Thermal correction to Energy 0.245448 Eh
Thermal correction to Enthalpy 0.246393 Eh
Thermal correction to Gibbs Free Energy 0.193086 Eh
Sum of electronic and zero-point Energies -611.269968 Eh
Sum of electronic and thermal Energies -611.257249 Eh
Sum of electronic and thermal Enthalpies -611.256305 Eh
Sum of electronic and thermal Free Energies -611.309612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0212 -3.3667 0.3253 5.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7851 -89.6368 -83.7359 0.9583 -0.6537 0.8109

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