GENERAL INFO

Title: 000249750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153100
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: -1076.35597678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1067 0.5408 -0.0002 0.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6881 -137.5848 -165.5978 -3.8922 0.0027 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1076.35597599 Eh
Zero-point correction 0.362934 Eh
Thermal correction to Energy 0.382029 Eh
Thermal correction to Enthalpy 0.382973 Eh
Thermal correction to Gibbs Free Energy 0.316095 Eh
Sum of electronic and zero-point Energies -1075.993042 Eh
Sum of electronic and thermal Energies -1075.973947 Eh
Sum of electronic and thermal Enthalpies -1075.973003 Eh
Sum of electronic and thermal Free Energies -1076.039881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1129 0.5396 0.0002 0.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6013 -137.7055 -165.5979 3.9381 0.0027 -0.0033

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