GENERAL INFO

Title: 000081674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -1046.35522298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2187 1.1268 4.3310 4.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0622 -148.8199 -130.9128 11.1903 9.6597 -4.3738

JOB |

Energies

Energy Value Units
SCF Done: -1046.35522337 Eh
Zero-point correction 0.296953 Eh
Thermal correction to Energy 0.316869 Eh
Thermal correction to Enthalpy 0.317813 Eh
Thermal correction to Gibbs Free Energy 0.245319 Eh
Sum of electronic and zero-point Energies -1046.058270 Eh
Sum of electronic and thermal Energies -1046.038354 Eh
Sum of electronic and thermal Enthalpies -1046.037410 Eh
Sum of electronic and thermal Free Energies -1046.109905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1007 -0.6823 -4.4269 4.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4780 -148.9777 -132.4248 -8.9293 -10.3985 -7.0438

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