GENERAL INFO

Title: 000154540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 1
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: -477.683167002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0441 -1.9363 0.6159 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1766 -60.6945 -67.0192 -0.9868 5.7190 0.7976

JOB |

Energies

Energy Value Units
SCF Done: -477.683168564 Eh
Zero-point correction 0.158790 Eh
Thermal correction to Energy 0.167552 Eh
Thermal correction to Enthalpy 0.168496 Eh
Thermal correction to Gibbs Free Energy 0.124948 Eh
Sum of electronic and zero-point Energies -477.524379 Eh
Sum of electronic and thermal Energies -477.515617 Eh
Sum of electronic and thermal Enthalpies -477.514673 Eh
Sum of electronic and thermal Free Energies -477.558221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0230 1.9367 -0.6491 2.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4607 -60.5843 -67.4405 0.6708 -5.2321 0.8339

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