GENERAL INFO

Title: 000122713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -722.274288974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7096 -1.6913 0.0150 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2403 -99.8455 -85.4575 -9.9184 0.0882 0.2073

JOB |

Energies

Energy Value Units
SCF Done: -722.274286891 Eh
Zero-point correction 0.193275 Eh
Thermal correction to Energy 0.205591 Eh
Thermal correction to Enthalpy 0.206536 Eh
Thermal correction to Gibbs Free Energy 0.152571 Eh
Sum of electronic and zero-point Energies -722.081012 Eh
Sum of electronic and thermal Energies -722.068695 Eh
Sum of electronic and thermal Enthalpies -722.067751 Eh
Sum of electronic and thermal Free Energies -722.121716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6925 -1.6982 0.0238 1.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1180 -99.9526 -85.4600 -9.6917 0.1363 0.2834

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