GENERAL INFO

Title: 000053312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33429
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: -1045.10566389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8198 0.0236 -6.5696 6.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1601 -118.4098 -139.6882 0.0282 -20.8214 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1045.10565644 Eh
Zero-point correction 0.275189 Eh
Thermal correction to Energy 0.292882 Eh
Thermal correction to Enthalpy 0.293826 Eh
Thermal correction to Gibbs Free Energy 0.228918 Eh
Sum of electronic and zero-point Energies -1044.830467 Eh
Sum of electronic and thermal Energies -1044.812775 Eh
Sum of electronic and thermal Enthalpies -1044.811831 Eh
Sum of electronic and thermal Free Energies -1044.876738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7489 -0.0438 -6.5887 6.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4679 -118.4098 -139.9336 -0.0016 20.4364 0.0006

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