GENERAL INFO

Title: 000149843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 3
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: -1046.50454218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 2.9338 0.1037 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1244 -114.8329 -143.1649 -8.1929 8.2490 -7.3365

JOB |

Energies

Energy Value Units
SCF Done: -1046.50457361 Eh
Zero-point correction 0.312031 Eh
Thermal correction to Energy 0.332496 Eh
Thermal correction to Enthalpy 0.333441 Eh
Thermal correction to Gibbs Free Energy 0.261866 Eh
Sum of electronic and zero-point Energies -1046.192543 Eh
Sum of electronic and thermal Energies -1046.172077 Eh
Sum of electronic and thermal Enthalpies -1046.171133 Eh
Sum of electronic and thermal Free Energies -1046.242708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4037 -2.8790 -0.5056 2.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1937 -110.9440 -144.6734 3.7295 -6.1392 -4.7221

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