GENERAL INFO

Title: 000095293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61088
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: -593.100510006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0936 0.1255 3.5246 4.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5974 -74.3052 -88.8857 -1.3244 -14.1374 -4.1552

JOB |

Energies

Energy Value Units
SCF Done: -593.100488239 Eh
Zero-point correction 0.198894 Eh
Thermal correction to Energy 0.209719 Eh
Thermal correction to Enthalpy 0.210663 Eh
Thermal correction to Gibbs Free Energy 0.161333 Eh
Sum of electronic and zero-point Energies -592.901594 Eh
Sum of electronic and thermal Energies -592.890769 Eh
Sum of electronic and thermal Enthalpies -592.889825 Eh
Sum of electronic and thermal Free Energies -592.939155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0729 -1.0973 -3.3645 4.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3769 -73.0464 -90.0045 -3.7878 -13.1423 -0.7555

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