GENERAL INFO

Title: 000242641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2
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: -932.257397101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2241 -2.2149 0.5336 5.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9865 -117.3171 -129.9475 -2.7663 -7.7960 -6.9049

JOB |

Energies

Energy Value Units
SCF Done: -932.257446181 Eh
Zero-point correction 0.281689 Eh
Thermal correction to Energy 0.299727 Eh
Thermal correction to Enthalpy 0.300671 Eh
Thermal correction to Gibbs Free Energy 0.234692 Eh
Sum of electronic and zero-point Energies -931.975757 Eh
Sum of electronic and thermal Energies -931.957719 Eh
Sum of electronic and thermal Enthalpies -931.956775 Eh
Sum of electronic and thermal Free Energies -932.022755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1129 2.4714 0.4874 5.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5960 -118.0740 -129.7311 -2.0167 6.4201 7.8556

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