GENERAL INFO

Title: 000253578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155631
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: -552.779097038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2124 1.7433 0.0003 5.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9851 -64.4882 -69.7836 4.5146 0.0519 0.1832

JOB |

Energies

Energy Value Units
SCF Done: -552.779089280 Eh
Zero-point correction 0.162749 Eh
Thermal correction to Energy 0.171741 Eh
Thermal correction to Enthalpy 0.172685 Eh
Thermal correction to Gibbs Free Energy 0.127981 Eh
Sum of electronic and zero-point Energies -552.616340 Eh
Sum of electronic and thermal Energies -552.607349 Eh
Sum of electronic and thermal Enthalpies -552.606404 Eh
Sum of electronic and thermal Free Energies -552.651109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0356 2.2026 0.0010 5.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9994 -65.1634 -69.7889 5.2828 0.0000 -0.0045

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