GENERAL INFO

Title: 000298378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N4O2
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: -1100.49416144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5167 0.2498 -0.1906 0.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4387 -154.3818 -147.8945 1.6120 1.7482 4.5026

JOB |

Energies

Energy Value Units
SCF Done: -1100.49417190 Eh
Zero-point correction 0.291334 Eh
Thermal correction to Energy 0.310863 Eh
Thermal correction to Enthalpy 0.311807 Eh
Thermal correction to Gibbs Free Energy 0.242573 Eh
Sum of electronic and zero-point Energies -1100.202838 Eh
Sum of electronic and thermal Energies -1100.183309 Eh
Sum of electronic and thermal Enthalpies -1100.182365 Eh
Sum of electronic and thermal Free Energies -1100.251599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5110 0.2721 0.1750 0.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5226 -155.0297 -147.2964 -0.5568 2.1328 -3.9874

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