GENERAL INFO

Title: 000220785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133158
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: -704.097369528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0942 -2.7307 -0.0736 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4739 -80.6156 -90.7773 7.5035 1.1153 -4.0855

JOB |

Energies

Energy Value Units
SCF Done: -704.097417174 Eh
Zero-point correction 0.177743 Eh
Thermal correction to Energy 0.190081 Eh
Thermal correction to Enthalpy 0.191025 Eh
Thermal correction to Gibbs Free Energy 0.137437 Eh
Sum of electronic and zero-point Energies -703.919674 Eh
Sum of electronic and thermal Energies -703.907336 Eh
Sum of electronic and thermal Enthalpies -703.906392 Eh
Sum of electronic and thermal Free Energies -703.959980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5545 2.4786 -1.0102 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4472 -81.5811 -92.0397 1.0001 -3.0601 0.4612

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