GENERAL INFO

Title: 000233260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138861
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: -704.076059720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6595 0.5853 0.7832 4.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4574 -91.2103 -93.2751 -6.0017 -8.8637 -3.1423

JOB |

Energies

Energy Value Units
SCF Done: -704.076056490 Eh
Zero-point correction 0.175356 Eh
Thermal correction to Energy 0.189266 Eh
Thermal correction to Enthalpy 0.190210 Eh
Thermal correction to Gibbs Free Energy 0.133733 Eh
Sum of electronic and zero-point Energies -703.900700 Eh
Sum of electronic and thermal Energies -703.886790 Eh
Sum of electronic and thermal Enthalpies -703.885846 Eh
Sum of electronic and thermal Free Energies -703.942323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6800 -0.8753 0.0011 4.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1567 -94.9518 -88.9368 -11.0551 -0.0359 0.0021

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