GENERAL INFO

Title: 000053323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 2
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: -1045.11683924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 1.3467 -3.8257 4.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8348 -119.2902 -144.0609 -7.6739 15.8264 -2.5463

JOB |

Energies

Energy Value Units
SCF Done: -1045.11683039 Eh
Zero-point correction 0.275891 Eh
Thermal correction to Energy 0.293908 Eh
Thermal correction to Enthalpy 0.294852 Eh
Thermal correction to Gibbs Free Energy 0.228798 Eh
Sum of electronic and zero-point Energies -1044.840940 Eh
Sum of electronic and thermal Energies -1044.822923 Eh
Sum of electronic and thermal Enthalpies -1044.821979 Eh
Sum of electronic and thermal Free Energies -1044.888033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7177 2.4677 3.2368 4.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6266 -121.4375 -142.7310 13.6093 12.1674 -5.1639

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