GENERAL INFO

Title: 000257964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161369
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: -742.164158713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6396 1.1327 -0.4213 1.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6790 -84.0046 -102.3259 1.8443 1.6672 -0.6870

JOB |

Energies

Energy Value Units
SCF Done: -742.164130693 Eh
Zero-point correction 0.182249 Eh
Thermal correction to Energy 0.195663 Eh
Thermal correction to Enthalpy 0.196607 Eh
Thermal correction to Gibbs Free Energy 0.139191 Eh
Sum of electronic and zero-point Energies -741.981882 Eh
Sum of electronic and thermal Energies -741.968468 Eh
Sum of electronic and thermal Enthalpies -741.967523 Eh
Sum of electronic and thermal Free Energies -742.024940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6230 0.8201 -0.8994 1.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5673 -88.4689 -97.8745 2.8317 0.5162 -7.8535

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