GENERAL INFO

Title: 000293564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10F6O2
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: -1211.49400158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4765 -2.2550 0.4374 8.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9133 -114.2280 -119.1674 0.1512 -2.0405 -2.0515

JOB |

Energies

Energy Value Units
SCF Done: -1211.49402876 Eh
Zero-point correction 0.200494 Eh
Thermal correction to Energy 0.218919 Eh
Thermal correction to Enthalpy 0.219863 Eh
Thermal correction to Gibbs Free Energy 0.151478 Eh
Sum of electronic and zero-point Energies -1211.293535 Eh
Sum of electronic and thermal Energies -1211.275110 Eh
Sum of electronic and thermal Enthalpies -1211.274165 Eh
Sum of electronic and thermal Free Energies -1211.342550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4372 2.3874 0.4896 8.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7051 -114.6493 -118.9641 0.4371 1.5795 2.2771

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