GENERAL INFO

Title: 000241869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O3
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: -991.346830937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7671 3.2540 0.5172 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7252 -124.0652 -135.4726 6.4002 -2.6759 -7.8695

JOB |

Energies

Energy Value Units
SCF Done: -991.346803909 Eh
Zero-point correction 0.296574 Eh
Thermal correction to Energy 0.315815 Eh
Thermal correction to Enthalpy 0.316759 Eh
Thermal correction to Gibbs Free Energy 0.247017 Eh
Sum of electronic and zero-point Energies -991.050230 Eh
Sum of electronic and thermal Energies -991.030989 Eh
Sum of electronic and thermal Enthalpies -991.030045 Eh
Sum of electronic and thermal Free Energies -991.099787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5890 3.4666 -0.3815 5.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7284 -124.1925 -134.6348 -6.2893 -2.4458 8.4845

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