GENERAL INFO

Title: 000283820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N4O4
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: -1331.72089055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7588 2.3485 1.1601 7.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7680 -169.9833 -176.2485 -11.2440 -18.2941 -13.6757

JOB |

Energies

Energy Value Units
SCF Done: -1331.72091806 Eh
Zero-point correction 0.403520 Eh
Thermal correction to Energy 0.429963 Eh
Thermal correction to Enthalpy 0.430907 Eh
Thermal correction to Gibbs Free Energy 0.341764 Eh
Sum of electronic and zero-point Energies -1331.317398 Eh
Sum of electronic and thermal Energies -1331.290956 Eh
Sum of electronic and thermal Enthalpies -1331.290011 Eh
Sum of electronic and thermal Free Energies -1331.379154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0819 1.3941 0.6645 7.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6003 -163.9794 -164.4729 -14.8461 14.2798 3.7712

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