GENERAL INFO

Title: 000074995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -685.196580914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2583 2.9493 -0.0002 7.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3182 -84.9155 -99.6454 -20.6814 -0.0030 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -685.196580692 Eh
Zero-point correction 0.198245 Eh
Thermal correction to Energy 0.210574 Eh
Thermal correction to Enthalpy 0.211518 Eh
Thermal correction to Gibbs Free Energy 0.160191 Eh
Sum of electronic and zero-point Energies -684.998335 Eh
Sum of electronic and thermal Energies -684.986006 Eh
Sum of electronic and thermal Enthalpies -684.985062 Eh
Sum of electronic and thermal Free Energies -685.036390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2348 3.0068 -0.0002 7.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6669 -85.1738 -99.6454 -20.6285 -0.0042 0.0021

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