GENERAL INFO

Title: 000258179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18N2
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: -1109.45221301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3613 0.5063 2.3925 3.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9447 -146.5107 -151.7992 -1.6629 2.9785 1.5095

JOB |

Energies

Energy Value Units
SCF Done: -1109.45220672 Eh
Zero-point correction 0.354739 Eh
Thermal correction to Energy 0.375963 Eh
Thermal correction to Enthalpy 0.376908 Eh
Thermal correction to Gibbs Free Energy 0.302930 Eh
Sum of electronic and zero-point Energies -1109.097467 Eh
Sum of electronic and thermal Energies -1109.076243 Eh
Sum of electronic and thermal Enthalpies -1109.075299 Eh
Sum of electronic and thermal Free Energies -1109.149277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2978 0.4810 2.4593 3.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2330 -146.2386 -151.9537 -1.7367 3.3523 1.0547

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