GENERAL INFO

Title: 000135767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 3 O 1
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: -760.340922859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5376 -0.9193 -0.2133 3.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5727 -86.7841 -74.7030 1.0523 0.2628 -3.0638

JOB |

Energies

Energy Value Units
SCF Done: -760.340914351 Eh
Zero-point correction 0.166199 Eh
Thermal correction to Energy 0.178485 Eh
Thermal correction to Enthalpy 0.179429 Eh
Thermal correction to Gibbs Free Energy 0.124954 Eh
Sum of electronic and zero-point Energies -760.174715 Eh
Sum of electronic and thermal Energies -760.162430 Eh
Sum of electronic and thermal Enthalpies -760.161485 Eh
Sum of electronic and thermal Free Energies -760.215960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5295 -0.9487 0.2178 3.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1650 -86.8461 -74.6882 1.1019 -0.3186 3.0398

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