GENERAL INFO

Title: 000202935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121017
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: -722.326559294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3831 0.1511 -2.7293 3.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6364 -97.5843 -85.8707 2.9699 7.4026 -0.8681

JOB |

Energies

Energy Value Units
SCF Done: -722.326518810 Eh
Zero-point correction 0.196828 Eh
Thermal correction to Energy 0.209781 Eh
Thermal correction to Enthalpy 0.210725 Eh
Thermal correction to Gibbs Free Energy 0.156493 Eh
Sum of electronic and zero-point Energies -722.129690 Eh
Sum of electronic and thermal Energies -722.116738 Eh
Sum of electronic and thermal Enthalpies -722.115794 Eh
Sum of electronic and thermal Free Energies -722.170026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1911 2.8891 0.0059 3.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3168 -84.6177 -98.0520 -8.5507 -0.0426 0.0592

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