GENERAL INFO

Title: 000028761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 4
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: -1201.37950561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4067 -3.8682 5.0205 6.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8542 -149.2125 -158.1728 -6.9251 -0.1442 0.3865

JOB |

Energies

Energy Value Units
SCF Done: -1201.37939906 Eh
Zero-point correction 0.393574 Eh
Thermal correction to Energy 0.419274 Eh
Thermal correction to Enthalpy 0.420218 Eh
Thermal correction to Gibbs Free Energy 0.334688 Eh
Sum of electronic and zero-point Energies -1200.985825 Eh
Sum of electronic and thermal Energies -1200.960125 Eh
Sum of electronic and thermal Enthalpies -1200.959181 Eh
Sum of electronic and thermal Free Energies -1201.044711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6703 5.2823 3.3847 6.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7689 -158.6085 -150.6678 0.5153 4.8113 -0.0918

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