GENERAL INFO

Title: 000296198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.527907993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0726 0.4011 0.0316 4.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4005 -95.5128 -104.0612 -4.2658 -0.2444 0.4383

JOB |

Energies

Energy Value Units
SCF Done: -761.527901166 Eh
Zero-point correction 0.222258 Eh
Thermal correction to Energy 0.237730 Eh
Thermal correction to Enthalpy 0.238674 Eh
Thermal correction to Gibbs Free Energy 0.176524 Eh
Sum of electronic and zero-point Energies -761.305643 Eh
Sum of electronic and thermal Energies -761.290172 Eh
Sum of electronic and thermal Enthalpies -761.289227 Eh
Sum of electronic and thermal Free Energies -761.351378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0760 0.3634 0.0134 4.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1182 -95.5760 -104.0814 -4.2041 0.0308 -0.1292

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