GENERAL INFO

Title: 000220588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H30N4
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: -1226.05589704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4854 -5.3600 1.2759 6.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1445 -161.5233 -176.2589 16.0828 2.3143 1.5381

JOB |

Energies

Energy Value Units
SCF Done: -1226.05584806 Eh
Zero-point correction 0.500943 Eh
Thermal correction to Energy 0.529473 Eh
Thermal correction to Enthalpy 0.530417 Eh
Thermal correction to Gibbs Free Energy 0.438407 Eh
Sum of electronic and zero-point Energies -1225.554905 Eh
Sum of electronic and thermal Energies -1225.526375 Eh
Sum of electronic and thermal Enthalpies -1225.525431 Eh
Sum of electronic and thermal Free Energies -1225.617441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5310 5.3803 1.0878 6.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4228 -162.2804 -176.2591 16.6192 -1.7402 -1.6024

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