GENERAL INFO

Title: 000219691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O2
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: -722.206361882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3900 -1.3925 0.1741 7.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9858 -91.1519 -94.5743 -11.7376 1.7705 -0.4670

JOB |

Energies

Energy Value Units
SCF Done: -722.206370074 Eh
Zero-point correction 0.191106 Eh
Thermal correction to Energy 0.205997 Eh
Thermal correction to Enthalpy 0.206941 Eh
Thermal correction to Gibbs Free Energy 0.148648 Eh
Sum of electronic and zero-point Energies -722.015264 Eh
Sum of electronic and thermal Energies -722.000373 Eh
Sum of electronic and thermal Enthalpies -721.999429 Eh
Sum of electronic and thermal Free Energies -722.057722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5111 -0.3990 0.0354 7.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1826 -88.2157 -94.6354 -8.8193 -0.2295 -0.0341

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