GENERAL INFO

Title: 000293558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F6O
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: -1135.12450233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3133 -1.8795 -0.0797 5.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5508 -108.8952 -111.9063 -1.7280 -4.7772 -1.2858

JOB |

Energies

Energy Value Units
SCF Done: -1135.12446742 Eh
Zero-point correction 0.173492 Eh
Thermal correction to Energy 0.190827 Eh
Thermal correction to Enthalpy 0.191771 Eh
Thermal correction to Gibbs Free Energy 0.126034 Eh
Sum of electronic and zero-point Energies -1134.950976 Eh
Sum of electronic and thermal Energies -1134.933641 Eh
Sum of electronic and thermal Enthalpies -1134.932696 Eh
Sum of electronic and thermal Free Energies -1134.998433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0015 1.8347 -1.8398 5.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1160 -111.2501 -109.7527 4.8988 1.6839 -1.4674

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