GENERAL INFO

Title: 000029595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22298
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: -593.066028345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7650 0.8177 -0.0049 2.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4538 -69.8210 -81.3595 0.1578 -0.0224 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -593.066022435 Eh
Zero-point correction 0.196987 Eh
Thermal correction to Energy 0.208485 Eh
Thermal correction to Enthalpy 0.209429 Eh
Thermal correction to Gibbs Free Energy 0.159925 Eh
Sum of electronic and zero-point Energies -592.869035 Eh
Sum of electronic and thermal Energies -592.857538 Eh
Sum of electronic and thermal Enthalpies -592.856593 Eh
Sum of electronic and thermal Free Energies -592.906098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7817 -0.7591 -0.0041 2.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7752 -69.8173 -81.3596 0.0150 0.0212 0.0175

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