GENERAL INFO

Title: 000256684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N6O6
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: -1592.44788122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4153 -3.0741 0.9014 5.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2384 -188.6922 -191.7619 19.0501 -3.1653 4.2303

JOB |

Energies

Energy Value Units
SCF Done: -1592.44797769 Eh
Zero-point correction 0.443650 Eh
Thermal correction to Energy 0.473970 Eh
Thermal correction to Enthalpy 0.474914 Eh
Thermal correction to Gibbs Free Energy 0.380019 Eh
Sum of electronic and zero-point Energies -1592.004328 Eh
Sum of electronic and thermal Energies -1591.974008 Eh
Sum of electronic and thermal Enthalpies -1591.973063 Eh
Sum of electronic and thermal Free Energies -1592.067958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7967 3.8473 0.7434 5.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3903 -197.2233 -188.3531 17.4941 -4.5370 -5.7523

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