GENERAL INFO

Title: 000222926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.163000486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2153 1.5173 -0.4667 2.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7574 -75.9892 -73.9453 -8.0638 5.2023 1.4803

JOB |

Energies

Energy Value Units
SCF Done: -629.162994255 Eh
Zero-point correction 0.187766 Eh
Thermal correction to Energy 0.200642 Eh
Thermal correction to Enthalpy 0.201586 Eh
Thermal correction to Gibbs Free Energy 0.146228 Eh
Sum of electronic and zero-point Energies -628.975228 Eh
Sum of electronic and thermal Energies -628.962353 Eh
Sum of electronic and thermal Enthalpies -628.961408 Eh
Sum of electronic and thermal Free Energies -629.016766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2296 -0.9994 1.2073 2.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8476 -74.3378 -75.7915 3.9268 -8.2336 1.7947

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