GENERAL INFO

Title: 000072763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45677
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: -684.267076275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3790 -2.5919 0.0015 4.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9214 -71.9875 -90.7865 -3.0318 0.0043 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -684.267076514 Eh
Zero-point correction 0.189574 Eh
Thermal correction to Energy 0.202094 Eh
Thermal correction to Enthalpy 0.203039 Eh
Thermal correction to Gibbs Free Energy 0.149726 Eh
Sum of electronic and zero-point Energies -684.077502 Eh
Sum of electronic and thermal Energies -684.064982 Eh
Sum of electronic and thermal Enthalpies -684.064038 Eh
Sum of electronic and thermal Free Energies -684.117350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3774 -2.5939 0.0010 4.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1807 -72.1768 -90.7865 -2.8805 0.0030 -0.0029

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