GENERAL INFO

Title: 000002063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -607.828948731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0400 0.6522 1.0022 8.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6339 -82.5705 -83.1710 -6.0948 -9.5939 0.5318

JOB |

Energies

Energy Value Units
SCF Done: -607.828955620 Eh
Zero-point correction 0.160092 Eh
Thermal correction to Energy 0.172926 Eh
Thermal correction to Enthalpy 0.173871 Eh
Thermal correction to Gibbs Free Energy 0.119979 Eh
Sum of electronic and zero-point Energies -607.668863 Eh
Sum of electronic and thermal Energies -607.656029 Eh
Sum of electronic and thermal Enthalpies -607.655085 Eh
Sum of electronic and thermal Free Energies -607.708976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0726 -0.9508 -0.0054 8.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1363 -81.5816 -83.2917 -10.3759 -0.0517 -0.0416

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