GENERAL INFO

Title: 000283829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177978
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: -627.912613933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4513 -3.0293 -0.1820 5.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8372 -72.0948 -77.3518 -9.5366 -0.2825 -0.8051

JOB |

Energies

Energy Value Units
SCF Done: -627.912611446 Eh
Zero-point correction 0.165444 Eh
Thermal correction to Energy 0.176514 Eh
Thermal correction to Enthalpy 0.177458 Eh
Thermal correction to Gibbs Free Energy 0.128402 Eh
Sum of electronic and zero-point Energies -627.747167 Eh
Sum of electronic and thermal Energies -627.736097 Eh
Sum of electronic and thermal Enthalpies -627.735153 Eh
Sum of electronic and thermal Free Energies -627.784210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4419 -3.0445 0.1538 5.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8457 -72.2989 -77.3508 9.6739 -0.4427 0.4159

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