GENERAL INFO

Title: 000244118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N5O4
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: -1428.57429791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0464 6.5256 -7.3488 10.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8296 -174.3293 -180.5879 4.7021 7.2584 -9.0531

JOB |

Energies

Energy Value Units
SCF Done: -1428.57425265 Eh
Zero-point correction 0.491736 Eh
Thermal correction to Energy 0.522269 Eh
Thermal correction to Enthalpy 0.523213 Eh
Thermal correction to Gibbs Free Energy 0.424107 Eh
Sum of electronic and zero-point Energies -1428.082517 Eh
Sum of electronic and thermal Energies -1428.051983 Eh
Sum of electronic and thermal Enthalpies -1428.051039 Eh
Sum of electronic and thermal Free Energies -1428.150146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9080 9.7380 -1.6100 10.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5980 -168.4197 -187.4040 -1.5444 6.1463 0.9713

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