GENERAL INFO

Title: 000089830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 F 3 O 2
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: -760.562054292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7036 -3.4243 0.5282 4.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5231 -80.5078 -79.0803 -4.6972 -2.8859 -1.4493

JOB |

Energies

Energy Value Units
SCF Done: -760.562015228 Eh
Zero-point correction 0.177558 Eh
Thermal correction to Energy 0.192511 Eh
Thermal correction to Enthalpy 0.193455 Eh
Thermal correction to Gibbs Free Energy 0.133571 Eh
Sum of electronic and zero-point Energies -760.384457 Eh
Sum of electronic and thermal Energies -760.369505 Eh
Sum of electronic and thermal Enthalpies -760.368560 Eh
Sum of electronic and thermal Free Energies -760.428445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7294 -2.7079 -2.1292 4.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2218 -81.5886 -78.1527 5.1826 -0.0530 -0.5222

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