GENERAL INFO

Title: 000261072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N6
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: -1256.83914883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5029 -0.1875 -1.8371 1.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2222 -166.3784 -170.6678 -5.6118 -8.6115 2.9657

JOB |

Energies

Energy Value Units
SCF Done: -1256.83912766 Eh
Zero-point correction 0.450933 Eh
Thermal correction to Energy 0.479334 Eh
Thermal correction to Enthalpy 0.480279 Eh
Thermal correction to Gibbs Free Energy 0.388524 Eh
Sum of electronic and zero-point Energies -1256.388195 Eh
Sum of electronic and thermal Energies -1256.359793 Eh
Sum of electronic and thermal Enthalpies -1256.358849 Eh
Sum of electronic and thermal Free Energies -1256.450603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8107 0.1298 -1.7285 1.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7496 -168.0077 -172.7804 -3.0995 -5.6698 2.0950

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