GENERAL INFO

Title: 000018705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -553.797403230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6595 2.7562 0.0029 3.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1957 -73.9490 -71.9959 5.3969 0.0049 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -553.797403974 Eh
Zero-point correction 0.169116 Eh
Thermal correction to Energy 0.178657 Eh
Thermal correction to Enthalpy 0.179602 Eh
Thermal correction to Gibbs Free Energy 0.133893 Eh
Sum of electronic and zero-point Energies -553.628288 Eh
Sum of electronic and thermal Energies -553.618747 Eh
Sum of electronic and thermal Enthalpies -553.617802 Eh
Sum of electronic and thermal Free Energies -553.663510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6487 2.7666 -0.0045 3.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3856 -74.1285 -71.9959 -5.2787 0.0082 0.0122

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