GENERAL INFO

Title: 000249651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO
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: -553.792260759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3411 0.2439 -0.0730 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5374 -70.5337 -75.4359 6.5942 5.3623 -0.9658

JOB |

Energies

Energy Value Units
SCF Done: -553.792264498 Eh
Zero-point correction 0.169788 Eh
Thermal correction to Energy 0.179899 Eh
Thermal correction to Enthalpy 0.180844 Eh
Thermal correction to Gibbs Free Energy 0.132628 Eh
Sum of electronic and zero-point Energies -553.622477 Eh
Sum of electronic and thermal Energies -553.612365 Eh
Sum of electronic and thermal Enthalpies -553.611421 Eh
Sum of electronic and thermal Free Energies -553.659636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3476 0.1304 0.0744 3.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1238 -71.1663 -75.2207 -7.1893 4.8628 1.4341

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