GENERAL INFO

Title: 000147696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -686.420016913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0491 3.7179 -0.0001 3.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2827 -81.1483 -98.1758 17.0775 -0.0017 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -686.420028330 Eh
Zero-point correction 0.220000 Eh
Thermal correction to Energy 0.232805 Eh
Thermal correction to Enthalpy 0.233749 Eh
Thermal correction to Gibbs Free Energy 0.181328 Eh
Sum of electronic and zero-point Energies -686.200028 Eh
Sum of electronic and thermal Energies -686.187224 Eh
Sum of electronic and thermal Enthalpies -686.186279 Eh
Sum of electronic and thermal Free Energies -686.238701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 3.7130 0.0001 3.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9986 -83.8580 -98.1761 -17.9284 -0.0017 0.0008

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