GENERAL INFO

Title: 000281708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191725
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: -552.868693797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6028 6.0177 -0.8323 6.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1285 -71.8559 -71.8713 9.0211 -1.6496 4.3299

JOB |

Energies

Energy Value Units
SCF Done: -552.868705594 Eh
Zero-point correction 0.162727 Eh
Thermal correction to Energy 0.172954 Eh
Thermal correction to Enthalpy 0.173898 Eh
Thermal correction to Gibbs Free Energy 0.127332 Eh
Sum of electronic and zero-point Energies -552.705978 Eh
Sum of electronic and thermal Energies -552.695752 Eh
Sum of electronic and thermal Enthalpies -552.694808 Eh
Sum of electronic and thermal Free Energies -552.741373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3327 -6.0582 0.6746 6.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2899 -73.3527 -71.5451 -7.8950 1.4344 4.0055

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