GENERAL INFO

Title: 000253400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15F
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: -1022.08194033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2148 0.8212 1.7942 1.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0589 -117.0701 -150.2267 1.2286 0.2477 1.6195

JOB |

Energies

Energy Value Units
SCF Done: -1022.08189721 Eh
Zero-point correction 0.308320 Eh
Thermal correction to Energy 0.326508 Eh
Thermal correction to Enthalpy 0.327452 Eh
Thermal correction to Gibbs Free Energy 0.261351 Eh
Sum of electronic and zero-point Energies -1021.773577 Eh
Sum of electronic and thermal Energies -1021.755389 Eh
Sum of electronic and thermal Enthalpies -1021.754445 Eh
Sum of electronic and thermal Free Energies -1021.820547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2080 0.8298 -1.7907 1.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1947 -117.0654 -150.1418 -0.3787 -0.5938 -1.6266

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