GENERAL INFO

Title: 000177816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104930
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: -760.541852755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8759 -2.6878 -1.0747 4.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9506 -77.4789 -76.1924 3.8598 2.9114 -0.4076

JOB |

Energies

Energy Value Units
SCF Done: -760.541857666 Eh
Zero-point correction 0.179279 Eh
Thermal correction to Energy 0.194235 Eh
Thermal correction to Enthalpy 0.195179 Eh
Thermal correction to Gibbs Free Energy 0.136100 Eh
Sum of electronic and zero-point Energies -760.362579 Eh
Sum of electronic and thermal Energies -760.347623 Eh
Sum of electronic and thermal Enthalpies -760.346679 Eh
Sum of electronic and thermal Free Energies -760.405758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8997 2.7248 0.8777 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2208 -77.5726 -76.1398 -4.2564 -2.7018 -0.3180

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