GENERAL INFO

Title: 000236371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18
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: -1076.33078111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9156 -135.4246 -175.1801 -0.6101 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1076.33077515 Eh
Zero-point correction 0.360953 Eh
Thermal correction to Energy 0.380614 Eh
Thermal correction to Enthalpy 0.381558 Eh
Thermal correction to Gibbs Free Energy 0.312835 Eh
Sum of electronic and zero-point Energies -1075.969822 Eh
Sum of electronic and thermal Energies -1075.950161 Eh
Sum of electronic and thermal Enthalpies -1075.949217 Eh
Sum of electronic and thermal Free Energies -1076.017940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8483 -135.4917 -175.1809 0.5763 0.0001 0.0002

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