GENERAL INFO

Title: 000274588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2
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: -1032.24958914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9285 -0.5909 1.2425 1.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3598 -131.7209 -156.1477 0.5064 0.0939 0.9851

JOB |

Energies

Energy Value Units
SCF Done: -1032.24948279 Eh
Zero-point correction 0.324583 Eh
Thermal correction to Energy 0.343214 Eh
Thermal correction to Enthalpy 0.344158 Eh
Thermal correction to Gibbs Free Energy 0.277114 Eh
Sum of electronic and zero-point Energies -1031.924900 Eh
Sum of electronic and thermal Energies -1031.906269 Eh
Sum of electronic and thermal Enthalpies -1031.905325 Eh
Sum of electronic and thermal Free Energies -1031.972369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9405 0.7390 -1.1507 1.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4477 -132.2071 -155.4467 -0.7069 -0.9198 3.5601

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