GENERAL INFO

Title: 000002785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 O 4
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: -1372.12232650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7666 -0.5371 -1.2082 7.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6377 -196.8714 -169.6525 -3.8061 4.6930 -4.9727

JOB |

Energies

Energy Value Units
SCF Done: -1372.12222206 Eh
Zero-point correction 0.449943 Eh
Thermal correction to Energy 0.479512 Eh
Thermal correction to Enthalpy 0.480456 Eh
Thermal correction to Gibbs Free Energy 0.382758 Eh
Sum of electronic and zero-point Energies -1371.672279 Eh
Sum of electronic and thermal Energies -1371.642710 Eh
Sum of electronic and thermal Enthalpies -1371.641766 Eh
Sum of electronic and thermal Free Energies -1371.739464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7135 0.2136 -1.5921 7.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6333 -168.6092 -197.4692 7.3092 -7.3422 0.8167

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