GENERAL INFO

Title: 000208759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 2
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: -684.227202631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0956 0.3786 -2.1625 4.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6239 -83.0842 -87.5804 -2.1932 -3.0710 -6.1021

JOB |

Energies

Energy Value Units
SCF Done: -684.227194313 Eh
Zero-point correction 0.190797 Eh
Thermal correction to Energy 0.203064 Eh
Thermal correction to Enthalpy 0.204008 Eh
Thermal correction to Gibbs Free Energy 0.151226 Eh
Sum of electronic and zero-point Energies -684.036398 Eh
Sum of electronic and thermal Energies -684.024130 Eh
Sum of electronic and thermal Enthalpies -684.023186 Eh
Sum of electronic and thermal Free Energies -684.075968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2236 1.6821 0.9629 4.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7614 -79.6358 -90.7392 0.0819 -3.9215 -3.3730

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