GENERAL INFO

Title: 000099617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63352
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: -607.913157868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8224 -5.6504 -0.0012 7.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4324 -79.2149 -86.3722 1.5413 -0.0019 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -607.913158461 Eh
Zero-point correction 0.165221 Eh
Thermal correction to Energy 0.175742 Eh
Thermal correction to Enthalpy 0.176686 Eh
Thermal correction to Gibbs Free Energy 0.129369 Eh
Sum of electronic and zero-point Energies -607.747937 Eh
Sum of electronic and thermal Energies -607.737417 Eh
Sum of electronic and thermal Enthalpies -607.736473 Eh
Sum of electronic and thermal Free Energies -607.783789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9422 -5.5459 0.0012 7.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1433 -79.3771 -86.3723 -2.4896 -0.0020 -0.0009

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