GENERAL INFO

Title: 000267523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N3O4
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: -1199.02083532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6153 -2.2987 -4.5697 6.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6419 -152.7695 -152.7138 -13.5209 -9.4300 -17.3712

JOB |

Energies

Energy Value Units
SCF Done: -1199.02082951 Eh
Zero-point correction 0.348875 Eh
Thermal correction to Energy 0.372633 Eh
Thermal correction to Enthalpy 0.373578 Eh
Thermal correction to Gibbs Free Energy 0.290788 Eh
Sum of electronic and zero-point Energies -1198.671955 Eh
Sum of electronic and thermal Energies -1198.648196 Eh
Sum of electronic and thermal Enthalpies -1198.647252 Eh
Sum of electronic and thermal Free Energies -1198.730041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7866 -0.7802 3.6567 6.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4219 -141.9928 -148.3575 2.5754 13.6794 -8.6502

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