GENERAL INFO

Title: 000216599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O3
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: -1046.52049520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9766 -2.1541 -1.4847 2.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1884 -135.7847 -139.6330 -7.1184 -14.5989 1.0214

JOB |

Energies

Energy Value Units
SCF Done: -1046.52042130 Eh
Zero-point correction 0.312483 Eh
Thermal correction to Energy 0.332315 Eh
Thermal correction to Enthalpy 0.333259 Eh
Thermal correction to Gibbs Free Energy 0.262559 Eh
Sum of electronic and zero-point Energies -1046.207938 Eh
Sum of electronic and thermal Energies -1046.188106 Eh
Sum of electronic and thermal Enthalpies -1046.187162 Eh
Sum of electronic and thermal Free Energies -1046.257862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1303 -1.1289 -2.2893 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7605 -138.0591 -140.6564 0.6758 -13.4311 1.7721

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