GENERAL INFO

Title: 000280730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23N3O5
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: -1504.80488737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6074 -0.5846 -3.6071 5.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2762 -184.9608 -185.3586 -26.5173 15.2963 -7.9552

JOB |

Energies

Energy Value Units
SCF Done: -1504.80483962 Eh
Zero-point correction 0.434180 Eh
Thermal correction to Energy 0.461469 Eh
Thermal correction to Enthalpy 0.462413 Eh
Thermal correction to Gibbs Free Energy 0.373451 Eh
Sum of electronic and zero-point Energies -1504.370660 Eh
Sum of electronic and thermal Energies -1504.343370 Eh
Sum of electronic and thermal Enthalpies -1504.342426 Eh
Sum of electronic and thermal Free Energies -1504.431389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2306 1.3420 -2.3272 5.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6874 -175.0415 -194.1383 -27.4002 -5.1079 -8.8824

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