GENERAL INFO

Title: 000251710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO2
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: -552.839827919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7032 0.0000 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5402 -87.2020 -69.4365 -0.0003 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -552.839827928 Eh
Zero-point correction 0.158985 Eh
Thermal correction to Energy 0.170673 Eh
Thermal correction to Enthalpy 0.171617 Eh
Thermal correction to Gibbs Free Energy 0.120317 Eh
Sum of electronic and zero-point Energies -552.680843 Eh
Sum of electronic and thermal Energies -552.669155 Eh
Sum of electronic and thermal Enthalpies -552.668211 Eh
Sum of electronic and thermal Free Energies -552.719511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7032 0.0000 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5401 -87.1172 -69.4365 0.0000 0.0002 0.0000

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