GENERAL INFO

Title: 000251786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25N7O2
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: -1537.53219812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5339 -0.4789 9.7548 9.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9964 -208.4325 -193.6318 -26.0407 -0.9054 -1.4225

JOB |

Energies

Energy Value Units
SCF Done: -1537.53212926 Eh
Zero-point correction 0.473385 Eh
Thermal correction to Energy 0.503960 Eh
Thermal correction to Enthalpy 0.504905 Eh
Thermal correction to Gibbs Free Energy 0.406758 Eh
Sum of electronic and zero-point Energies -1537.058745 Eh
Sum of electronic and thermal Energies -1537.028169 Eh
Sum of electronic and thermal Enthalpies -1537.027225 Eh
Sum of electronic and thermal Free Energies -1537.125371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5420 8.9007 4.0189 9.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3348 -193.3262 -208.2430 -11.3039 24.1076 3.3101

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