GENERAL INFO

Title: 000286735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185341
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: -552.759766109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7485 -0.4945 0.1126 7.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3791 -64.7118 -72.6400 0.6828 0.3194 0.6486

JOB |

Energies

Energy Value Units
SCF Done: -552.759766187 Eh
Zero-point correction 0.159997 Eh
Thermal correction to Energy 0.170339 Eh
Thermal correction to Enthalpy 0.171283 Eh
Thermal correction to Gibbs Free Energy 0.122804 Eh
Sum of electronic and zero-point Energies -552.599769 Eh
Sum of electronic and thermal Energies -552.589427 Eh
Sum of electronic and thermal Enthalpies -552.588483 Eh
Sum of electronic and thermal Free Energies -552.636962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7509 -0.4615 0.0646 7.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7622 -64.6613 -72.7015 0.6750 0.3800 -0.0093

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