GENERAL INFO

Title: 000232580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3
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: -704.133796074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4982 -2.8959 2.9134 4.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5414 -99.6198 -85.1558 -12.5178 2.1962 -5.6858

JOB |

Energies

Energy Value Units
SCF Done: -704.133813141 Eh
Zero-point correction 0.177536 Eh
Thermal correction to Energy 0.190245 Eh
Thermal correction to Enthalpy 0.191190 Eh
Thermal correction to Gibbs Free Energy 0.136650 Eh
Sum of electronic and zero-point Energies -703.956277 Eh
Sum of electronic and thermal Energies -703.943568 Eh
Sum of electronic and thermal Enthalpies -703.942623 Eh
Sum of electronic and thermal Free Energies -703.997163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0503 -3.7818 1.6792 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2208 -96.5783 -90.0241 -8.6345 -2.0328 -9.9353

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