GENERAL INFO

Title: 000031208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20346
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: -593.064013264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6247 2.4075 0.5482 2.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7423 -73.0116 -86.9555 7.5297 5.9803 -0.3609

JOB |

Energies

Energy Value Units
SCF Done: -593.064009853 Eh
Zero-point correction 0.197960 Eh
Thermal correction to Energy 0.209651 Eh
Thermal correction to Enthalpy 0.210595 Eh
Thermal correction to Gibbs Free Energy 0.159602 Eh
Sum of electronic and zero-point Energies -592.866050 Eh
Sum of electronic and thermal Energies -592.854359 Eh
Sum of electronic and thermal Enthalpies -592.853415 Eh
Sum of electronic and thermal Free Energies -592.904408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6185 2.4069 0.5576 2.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7492 -72.9033 -87.1214 7.3449 5.7997 -0.3383

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