GENERAL INFO

Title: 000243846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N4
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: -1142.80925578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0994 3.1254 0.3444 3.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4092 -139.5602 -173.8342 -0.3062 -0.9968 4.1367

JOB |

Energies

Energy Value Units
SCF Done: -1142.80926096 Eh
Zero-point correction 0.358207 Eh
Thermal correction to Energy 0.379847 Eh
Thermal correction to Enthalpy 0.380792 Eh
Thermal correction to Gibbs Free Energy 0.305549 Eh
Sum of electronic and zero-point Energies -1142.451054 Eh
Sum of electronic and thermal Energies -1142.429414 Eh
Sum of electronic and thermal Enthalpies -1142.428469 Eh
Sum of electronic and thermal Free Energies -1142.503712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0085 3.1653 -0.2431 3.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3208 -139.5492 -174.0410 0.5552 -1.1220 -3.1549

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