GENERAL INFO

Title: 000230350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO3
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: -666.076547475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7040 -1.5606 -0.1691 1.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5875 -91.9609 -77.7907 -6.4570 2.2038 2.9460

JOB |

Energies

Energy Value Units
SCF Done: -666.076549138 Eh
Zero-point correction 0.173270 Eh
Thermal correction to Energy 0.184897 Eh
Thermal correction to Enthalpy 0.185841 Eh
Thermal correction to Gibbs Free Energy 0.133553 Eh
Sum of electronic and zero-point Energies -665.903279 Eh
Sum of electronic and thermal Energies -665.891652 Eh
Sum of electronic and thermal Enthalpies -665.890708 Eh
Sum of electronic and thermal Free Energies -665.942996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6918 1.5646 -0.1814 1.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3740 -92.1347 -77.7514 -6.1963 -2.1075 -2.8512

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