GENERAL INFO

Title: 000187257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 28
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: -1082.35598245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 0.5415 -0.0001 0.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3401 -150.8810 -175.3112 -0.5745 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1082.35596110 Eh
Zero-point correction 0.470274 Eh
Thermal correction to Energy 0.495020 Eh
Thermal correction to Enthalpy 0.495964 Eh
Thermal correction to Gibbs Free Energy 0.417411 Eh
Sum of electronic and zero-point Energies -1081.885687 Eh
Sum of electronic and thermal Energies -1081.860941 Eh
Sum of electronic and thermal Enthalpies -1081.859997 Eh
Sum of electronic and thermal Free Energies -1081.938550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0397 -0.5412 0.0001 0.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3338 -150.9879 -175.3109 0.4946 -0.0002 0.0000

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