GENERAL INFO

Title: 000069292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42401
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: -722.218649973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8961 -2.0362 1.0780 7.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6736 -86.3478 -90.6987 1.7846 13.3987 -3.2901

JOB |

Energies

Energy Value Units
SCF Done: -722.218632077 Eh
Zero-point correction 0.195665 Eh
Thermal correction to Energy 0.208669 Eh
Thermal correction to Enthalpy 0.209613 Eh
Thermal correction to Gibbs Free Energy 0.153495 Eh
Sum of electronic and zero-point Energies -722.022967 Eh
Sum of electronic and thermal Energies -722.009964 Eh
Sum of electronic and thermal Enthalpies -722.009019 Eh
Sum of electronic and thermal Free Energies -722.065137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8830 2.3232 0.3122 7.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8491 -84.6841 -92.2235 6.0458 -11.9522 0.8973

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