GENERAL INFO

Title: 000021862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2
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: -552.787313929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4751 0.8462 0.8865 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9660 -57.4048 -71.0576 -6.5593 -7.5811 -1.9336

JOB |

Energies

Energy Value Units
SCF Done: -552.787308889 Eh
Zero-point correction 0.159168 Eh
Thermal correction to Energy 0.171093 Eh
Thermal correction to Enthalpy 0.172037 Eh
Thermal correction to Gibbs Free Energy 0.121189 Eh
Sum of electronic and zero-point Energies -552.628141 Eh
Sum of electronic and thermal Energies -552.616216 Eh
Sum of electronic and thermal Enthalpies -552.615272 Eh
Sum of electronic and thermal Free Energies -552.666119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1338 2.0258 -0.5800 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4288 -62.7912 -70.0233 12.5785 -5.8284 3.6710

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