GENERAL INFO

Title: 000063438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -609.077090300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1416 4.5550 -0.8234 8.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3986 -84.1836 -81.4916 -14.3596 -0.8849 1.1480

JOB |

Energies

Energy Value Units
SCF Done: -609.077123860 Eh
Zero-point correction 0.185531 Eh
Thermal correction to Energy 0.197173 Eh
Thermal correction to Enthalpy 0.198117 Eh
Thermal correction to Gibbs Free Energy 0.147073 Eh
Sum of electronic and zero-point Energies -608.891593 Eh
Sum of electronic and thermal Energies -608.879951 Eh
Sum of electronic and thermal Enthalpies -608.879007 Eh
Sum of electronic and thermal Free Energies -608.930051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4893 3.8661 -1.1748 8.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6182 -81.5336 -81.6874 -14.3792 0.3478 1.4928

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