GENERAL INFO

Title: 000228185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N6
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: -1331.87017353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3598 4.2894 1.8485 6.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4714 -179.7067 -174.7309 -8.0574 -5.6928 -6.0408

JOB |

Energies

Energy Value Units
SCF Done: -1331.87012958 Eh
Zero-point correction 0.446576 Eh
Thermal correction to Energy 0.473865 Eh
Thermal correction to Enthalpy 0.474809 Eh
Thermal correction to Gibbs Free Energy 0.379835 Eh
Sum of electronic and zero-point Energies -1331.423554 Eh
Sum of electronic and thermal Energies -1331.396264 Eh
Sum of electronic and thermal Enthalpies -1331.395320 Eh
Sum of electronic and thermal Free Energies -1331.490294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8358 3.6620 2.0087 6.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7461 -180.6665 -175.7941 -5.8532 -5.3219 -7.1392

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