GENERAL INFO

Title: 000255174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F3O3
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: -910.616656711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3613 1.9607 -1.4438 4.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4286 -94.0403 -95.6633 11.9190 4.0597 1.6916

JOB |

Energies

Energy Value Units
SCF Done: -910.616677721 Eh
Zero-point correction 0.172053 Eh
Thermal correction to Energy 0.188155 Eh
Thermal correction to Enthalpy 0.189099 Eh
Thermal correction to Gibbs Free Energy 0.126927 Eh
Sum of electronic and zero-point Energies -910.444625 Eh
Sum of electronic and thermal Energies -910.428523 Eh
Sum of electronic and thermal Enthalpies -910.427578 Eh
Sum of electronic and thermal Free Energies -910.489751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3865 -1.6724 -1.7208 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1538 -95.9805 -96.6254 10.7269 -3.1956 -0.9552

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