GENERAL INFO

Title: 000267608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N8O5
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: -1626.80065996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4789 3.0961 -4.0929 7.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5175 -191.3946 -205.6324 -14.4968 -23.7795 2.1688

JOB |

Energies

Energy Value Units
SCF Done: -1626.80064197 Eh
Zero-point correction 0.446652 Eh
Thermal correction to Energy 0.479505 Eh
Thermal correction to Enthalpy 0.480449 Eh
Thermal correction to Gibbs Free Energy 0.375327 Eh
Sum of electronic and zero-point Energies -1626.353989 Eh
Sum of electronic and thermal Energies -1626.321137 Eh
Sum of electronic and thermal Enthalpies -1626.320193 Eh
Sum of electronic and thermal Free Energies -1626.425315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4657 -3.1216 4.0906 7.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8956 -191.8164 -205.8337 13.7959 22.9795 2.0184

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