GENERAL INFO

Title: 000267131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2
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: -684.161980116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9954 4.4268 0.0044 10.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1769 -71.2632 -90.8951 0.9992 0.0152 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -684.161962187 Eh
Zero-point correction 0.189371 Eh
Thermal correction to Energy 0.202391 Eh
Thermal correction to Enthalpy 0.203335 Eh
Thermal correction to Gibbs Free Energy 0.148688 Eh
Sum of electronic and zero-point Energies -683.972591 Eh
Sum of electronic and thermal Energies -683.959571 Eh
Sum of electronic and thermal Enthalpies -683.958627 Eh
Sum of electronic and thermal Free Energies -684.013274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1945 3.9965 0.0000 10.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7860 -71.6016 -90.8945 0.9470 -0.0002 0.0008

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