GENERAL INFO

Title: 000262058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4O5
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: -1369.74112996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2889 -1.4010 -0.6564 7.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9726 -161.9298 -183.2719 6.2568 -4.1347 10.0575

JOB |

Energies

Energy Value Units
SCF Done: -1369.74109833 Eh
Zero-point correction 0.412856 Eh
Thermal correction to Energy 0.440882 Eh
Thermal correction to Enthalpy 0.441826 Eh
Thermal correction to Gibbs Free Energy 0.350941 Eh
Sum of electronic and zero-point Energies -1369.328243 Eh
Sum of electronic and thermal Energies -1369.300217 Eh
Sum of electronic and thermal Enthalpies -1369.299273 Eh
Sum of electronic and thermal Free Energies -1369.390157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0485 -1.4588 -1.9246 7.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3209 -161.6343 -183.9006 8.3061 2.8817 7.9487

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