GENERAL INFO

Title: 000287031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10F6O2
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: -1021.19067280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0985 0.2954 0.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2982 -89.4578 -97.5036 6.5834 1.9747 2.7260

JOB |

Energies

Energy Value Units
SCF Done: -1021.19044479 Eh
Zero-point correction 0.171256 Eh
Thermal correction to Energy 0.188069 Eh
Thermal correction to Enthalpy 0.189014 Eh
Thermal correction to Gibbs Free Energy 0.127440 Eh
Sum of electronic and zero-point Energies -1021.019188 Eh
Sum of electronic and thermal Energies -1021.002375 Eh
Sum of electronic and thermal Enthalpies -1021.001431 Eh
Sum of electronic and thermal Free Energies -1021.063004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0051 0.3116 0.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1339 -88.7900 -98.3605 6.6964 0.0583 0.0600

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