GENERAL INFO

Title: 000023006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 7 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: -1345.06412807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9617 -3.3402 2.9775 5.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8451 -131.0177 -171.6362 7.5999 -11.9439 -2.1906

JOB |

Energies

Energy Value Units
SCF Done: -1345.06417703 Eh
Zero-point correction 0.411396 Eh
Thermal correction to Energy 0.439360 Eh
Thermal correction to Enthalpy 0.440305 Eh
Thermal correction to Gibbs Free Energy 0.348122 Eh
Sum of electronic and zero-point Energies -1344.652781 Eh
Sum of electronic and thermal Energies -1344.624817 Eh
Sum of electronic and thermal Enthalpies -1344.623872 Eh
Sum of electronic and thermal Free Energies -1344.716055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8365 -3.6540 2.7647 5.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6678 -130.5823 -171.0915 7.9432 -10.6060 2.1955

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