GENERAL INFO

Title: 000291932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O3
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: -1045.30805394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5195 2.4665 2.3962 7.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5510 -132.5944 -130.8278 -2.7396 -4.3261 2.4964

JOB |

Energies

Energy Value Units
SCF Done: -1045.30801780 Eh
Zero-point correction 0.288836 Eh
Thermal correction to Energy 0.308462 Eh
Thermal correction to Enthalpy 0.309406 Eh
Thermal correction to Gibbs Free Energy 0.237666 Eh
Sum of electronic and zero-point Energies -1045.019182 Eh
Sum of electronic and thermal Energies -1044.999556 Eh
Sum of electronic and thermal Enthalpies -1044.998612 Eh
Sum of electronic and thermal Free Energies -1045.070352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5139 3.4107 -0.5114 7.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2923 -128.9830 -134.3980 -5.2978 -1.3697 0.3880

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