GENERAL INFO

Title: 000253398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158248
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: -1076.36181782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3702 -0.1049 -0.0130 0.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5148 -148.2123 -160.1688 4.0826 2.2354 1.1524

JOB |

Energies

Energy Value Units
SCF Done: -1076.36181737 Eh
Zero-point correction 0.362729 Eh
Thermal correction to Energy 0.381836 Eh
Thermal correction to Enthalpy 0.382780 Eh
Thermal correction to Gibbs Free Energy 0.315430 Eh
Sum of electronic and zero-point Energies -1075.999088 Eh
Sum of electronic and thermal Energies -1075.979982 Eh
Sum of electronic and thermal Enthalpies -1075.979038 Eh
Sum of electronic and thermal Free Energies -1076.046387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3719 -0.0985 0.0122 0.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3837 -148.3427 -160.1824 -3.9025 2.2130 -1.0617

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