GENERAL INFO

Title: 000277272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21N3O6
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: -1540.89028342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5257 2.3594 -1.8411 5.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7663 -171.3330 -197.2907 -3.8546 -22.9034 -8.9181

JOB |

Energies

Energy Value Units
SCF Done: -1540.89030857 Eh
Zero-point correction 0.408424 Eh
Thermal correction to Energy 0.436646 Eh
Thermal correction to Enthalpy 0.437590 Eh
Thermal correction to Gibbs Free Energy 0.347695 Eh
Sum of electronic and zero-point Energies -1540.481884 Eh
Sum of electronic and thermal Energies -1540.453663 Eh
Sum of electronic and thermal Enthalpies -1540.452719 Eh
Sum of electronic and thermal Free Energies -1540.542613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4780 -2.4598 1.8262 5.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1837 -171.0372 -197.4290 3.4677 22.6308 -9.8071

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