GENERAL INFO

Title: 000252416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154291
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: -552.786787149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7665 2.8821 -0.0928 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7132 -69.3120 -71.6705 4.7348 -1.9763 0.1699

JOB |

Energies

Energy Value Units
SCF Done: -552.786819213 Eh
Zero-point correction 0.159570 Eh
Thermal correction to Energy 0.170859 Eh
Thermal correction to Enthalpy 0.171803 Eh
Thermal correction to Gibbs Free Energy 0.120749 Eh
Sum of electronic and zero-point Energies -552.627249 Eh
Sum of electronic and thermal Energies -552.615961 Eh
Sum of electronic and thermal Enthalpies -552.615016 Eh
Sum of electronic and thermal Free Energies -552.666070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7443 -2.9006 0.1569 3.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8473 -69.4807 -71.6303 4.4094 1.5235 -0.3138

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