GENERAL INFO

Title: 000225994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134221
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: -1032.28528483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5093 -144.8384 -144.7029 0.0041 -0.0054 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1032.28528483 Eh
Zero-point correction 0.327053 Eh
Thermal correction to Energy 0.345681 Eh
Thermal correction to Enthalpy 0.346626 Eh
Thermal correction to Gibbs Free Energy 0.279108 Eh
Sum of electronic and zero-point Energies -1031.958232 Eh
Sum of electronic and thermal Energies -1031.939603 Eh
Sum of electronic and thermal Enthalpies -1031.938659 Eh
Sum of electronic and thermal Free Energies -1032.006176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5093 -144.7029 -144.8384 -0.0075 0.0001 0.0000

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