GENERAL INFO

Title: 000093897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 6 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: -1557.36268380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1714 0.6760 1.2251 20.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9692 -177.2188 -200.7927 -4.3260 7.8708 -3.6323

JOB |

Energies

Energy Value Units
SCF Done: -1557.36261211 Eh
Zero-point correction 0.465653 Eh
Thermal correction to Energy 0.498022 Eh
Thermal correction to Enthalpy 0.498966 Eh
Thermal correction to Gibbs Free Energy 0.398247 Eh
Sum of electronic and zero-point Energies -1556.896959 Eh
Sum of electronic and thermal Energies -1556.864590 Eh
Sum of electronic and thermal Enthalpies -1556.863646 Eh
Sum of electronic and thermal Free Energies -1556.964366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.1516 1.0754 -1.2631 20.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5758 -176.3510 -201.3513 5.1307 7.9657 1.0758

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