GENERAL INFO

Title: 000094720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 N 2
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: -1033.39092496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0936 -148.0775 -144.1579 -0.3759 0.0004 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1033.39092372 Eh
Zero-point correction 0.343149 Eh
Thermal correction to Energy 0.361187 Eh
Thermal correction to Enthalpy 0.362131 Eh
Thermal correction to Gibbs Free Energy 0.294751 Eh
Sum of electronic and zero-point Energies -1033.047774 Eh
Sum of electronic and thermal Energies -1033.029737 Eh
Sum of electronic and thermal Enthalpies -1033.028793 Eh
Sum of electronic and thermal Free Energies -1033.096173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0916 -148.0792 -144.1579 -0.3018 0.0007 0.0078

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