GENERAL INFO

Title: 000259402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N4
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: -1221.20174948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0238 -0.4214 0.4901 0.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3712 -160.7492 -161.7174 0.3935 3.1523 0.3805

JOB |

Energies

Energy Value Units
SCF Done: -1221.20166727 Eh
Zero-point correction 0.408717 Eh
Thermal correction to Energy 0.432595 Eh
Thermal correction to Enthalpy 0.433540 Eh
Thermal correction to Gibbs Free Energy 0.350637 Eh
Sum of electronic and zero-point Energies -1220.792950 Eh
Sum of electronic and thermal Energies -1220.769072 Eh
Sum of electronic and thermal Enthalpies -1220.768128 Eh
Sum of electronic and thermal Free Energies -1220.851030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0279 0.0609 0.6438 0.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0320 -160.7212 -161.9808 2.0734 -1.6387 0.5673

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