GENERAL INFO

Title: 000272582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO3
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: -742.207658685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1024 0.2535 -0.0016 0.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3048 -103.9998 -92.4938 13.0194 0.0087 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -742.207652638 Eh
Zero-point correction 0.185738 Eh
Thermal correction to Energy 0.197967 Eh
Thermal correction to Enthalpy 0.198911 Eh
Thermal correction to Gibbs Free Energy 0.147250 Eh
Sum of electronic and zero-point Energies -742.021914 Eh
Sum of electronic and thermal Energies -742.009686 Eh
Sum of electronic and thermal Enthalpies -742.008742 Eh
Sum of electronic and thermal Free Energies -742.060403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1068 -0.2517 0.0017 0.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8423 -104.4482 -92.4936 -12.5237 -0.0052 -0.0024

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