GENERAL INFO

Title: 000246676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N3O2
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: -1046.41852695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6341 0.6401 0.3361 0.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3239 -130.6313 -138.8904 12.5326 7.2987 -8.6783

JOB |

Energies

Energy Value Units
SCF Done: -1046.41860020 Eh
Zero-point correction 0.300385 Eh
Thermal correction to Energy 0.319397 Eh
Thermal correction to Enthalpy 0.320341 Eh
Thermal correction to Gibbs Free Energy 0.250778 Eh
Sum of electronic and zero-point Energies -1046.118215 Eh
Sum of electronic and thermal Energies -1046.099203 Eh
Sum of electronic and thermal Enthalpies -1046.098259 Eh
Sum of electronic and thermal Free Energies -1046.167822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6810 0.5875 -0.3416 0.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0420 -128.5425 -139.0885 -10.6531 7.8872 7.7281

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