GENERAL INFO

Title: 000110464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109027
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: -684.166154208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1196 0.5015 0.0004 8.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1740 -71.9730 -90.6126 -3.0676 -0.4378 2.6336

JOB |

Energies

Energy Value Units
SCF Done: -684.166179662 Eh
Zero-point correction 0.188608 Eh
Thermal correction to Energy 0.201624 Eh
Thermal correction to Enthalpy 0.202568 Eh
Thermal correction to Gibbs Free Energy 0.148993 Eh
Sum of electronic and zero-point Energies -683.977572 Eh
Sum of electronic and thermal Energies -683.964556 Eh
Sum of electronic and thermal Enthalpies -683.963612 Eh
Sum of electronic and thermal Free Energies -684.017187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0764 0.9689 0.0962 8.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2942 -72.3094 -90.5623 3.8296 -0.4733 -2.7920

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