GENERAL INFO

Title: 000229843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -627.888216544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4906 -1.8116 -0.1169 8.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2988 -68.2399 -77.9780 -8.7098 -0.5893 0.6552

JOB |

Energies

Energy Value Units
SCF Done: -627.888207323 Eh
Zero-point correction 0.164552 Eh
Thermal correction to Energy 0.176510 Eh
Thermal correction to Enthalpy 0.177454 Eh
Thermal correction to Gibbs Free Energy 0.125381 Eh
Sum of electronic and zero-point Energies -627.723655 Eh
Sum of electronic and thermal Energies -627.711697 Eh
Sum of electronic and thermal Enthalpies -627.710753 Eh
Sum of electronic and thermal Free Energies -627.762827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5302 -1.6190 0.0004 8.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7895 -68.7374 -78.0216 -9.0750 0.0309 0.0193

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