GENERAL INFO

Title: 000293400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8F6O3
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: -1133.20844424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2028 1.2433 0.2694 2.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4449 -103.6211 -95.4697 -2.6220 10.5401 -3.8475

JOB |

Energies

Energy Value Units
SCF Done: -1133.20843192 Eh
Zero-point correction 0.156939 Eh
Thermal correction to Energy 0.175196 Eh
Thermal correction to Enthalpy 0.176140 Eh
Thermal correction to Gibbs Free Energy 0.109491 Eh
Sum of electronic and zero-point Energies -1133.051493 Eh
Sum of electronic and thermal Energies -1133.033236 Eh
Sum of electronic and thermal Enthalpies -1133.032292 Eh
Sum of electronic and thermal Free Energies -1133.098941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9846 -1.4482 -0.6595 2.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6080 -91.2035 -94.9677 1.7365 -0.3643 11.6159

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