GENERAL INFO

Title: 000054787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -593.078321823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5330 -0.5971 1.2024 2.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2592 -71.3309 -88.4942 -7.5190 6.0045 -0.3138

JOB |

Energies

Energy Value Units
SCF Done: -593.078340325 Eh
Zero-point correction 0.198881 Eh
Thermal correction to Energy 0.210401 Eh
Thermal correction to Enthalpy 0.211345 Eh
Thermal correction to Gibbs Free Energy 0.161909 Eh
Sum of electronic and zero-point Energies -592.879459 Eh
Sum of electronic and thermal Energies -592.867940 Eh
Sum of electronic and thermal Enthalpies -592.866996 Eh
Sum of electronic and thermal Free Energies -592.916431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5109 -0.6918 1.1797 2.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5868 -71.9861 -88.4289 -7.1448 5.8920 0.3583

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