GENERAL INFO

Title: 000147487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 3
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: -742.161112076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7937 -4.3942 -0.0030 8.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5887 -86.3526 -92.6738 -3.7507 -0.0121 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -742.161112629 Eh
Zero-point correction 0.182095 Eh
Thermal correction to Energy 0.195334 Eh
Thermal correction to Enthalpy 0.196278 Eh
Thermal correction to Gibbs Free Energy 0.142305 Eh
Sum of electronic and zero-point Energies -741.979018 Eh
Sum of electronic and thermal Energies -741.965779 Eh
Sum of electronic and thermal Enthalpies -741.964835 Eh
Sum of electronic and thermal Free Energies -742.018808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8561 4.2816 -0.0030 8.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9258 -86.6441 -92.6739 -3.8552 0.0110 0.0039

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