GENERAL INFO

Title: 000141425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 16
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: -1075.18264798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6787 0.0238 -0.0002 0.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5959 -134.7236 -172.7849 -0.2668 0.0002 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1075.18264768 Eh
Zero-point correction 0.342022 Eh
Thermal correction to Energy 0.360697 Eh
Thermal correction to Enthalpy 0.361641 Eh
Thermal correction to Gibbs Free Energy 0.295674 Eh
Sum of electronic and zero-point Energies -1074.840626 Eh
Sum of electronic and thermal Energies -1074.821950 Eh
Sum of electronic and thermal Enthalpies -1074.821006 Eh
Sum of electronic and thermal Free Energies -1074.886973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6787 -0.0235 0.0002 0.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5810 -134.7236 -172.7849 0.2680 -0.0001 -0.0015

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