GENERAL INFO

Title: 000238398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7F3O
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: -568.869571230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0979 -1.7450 -0.6757 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5413 -56.9585 -51.4468 1.4640 0.2800 -0.8130

JOB |

Energies

Energy Value Units
SCF Done: -568.869576917 Eh
Zero-point correction 0.114089 Eh
Thermal correction to Energy 0.124146 Eh
Thermal correction to Enthalpy 0.125090 Eh
Thermal correction to Gibbs Free Energy 0.078206 Eh
Sum of electronic and zero-point Energies -568.755488 Eh
Sum of electronic and thermal Energies -568.745431 Eh
Sum of electronic and thermal Enthalpies -568.744487 Eh
Sum of electronic and thermal Free Energies -568.791371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0217 -1.7835 0.8876 3.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7874 -56.2429 -52.1957 -1.4464 0.6697 2.0507

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