GENERAL INFO

Title: 000032265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19736
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: -1046.50514408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8289 2.4805 0.0174 11.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5510 -115.9498 -140.1867 8.0366 0.6766 -0.9298

JOB |

Energies

Energy Value Units
SCF Done: -1046.50507889 Eh
Zero-point correction 0.311905 Eh
Thermal correction to Energy 0.331393 Eh
Thermal correction to Enthalpy 0.332337 Eh
Thermal correction to Gibbs Free Energy 0.263284 Eh
Sum of electronic and zero-point Energies -1046.193174 Eh
Sum of electronic and thermal Energies -1046.173686 Eh
Sum of electronic and thermal Enthalpies -1046.172742 Eh
Sum of electronic and thermal Free Energies -1046.241795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0793 -0.7579 -0.3157 11.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5699 -114.2547 -140.2738 -2.7600 -1.4373 0.0748

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