GENERAL INFO

Title: 000009892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -566.691823604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7048 -1.3058 -2.8346 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7209 -44.5172 -45.5806 -2.3155 2.5018 2.6169

JOB |

Energies

Energy Value Units
SCF Done: -566.691824896 Eh
Zero-point correction 0.084821 Eh
Thermal correction to Energy 0.093862 Eh
Thermal correction to Enthalpy 0.094806 Eh
Thermal correction to Gibbs Free Energy 0.050574 Eh
Sum of electronic and zero-point Energies -566.607004 Eh
Sum of electronic and thermal Energies -566.597963 Eh
Sum of electronic and thermal Enthalpies -566.597019 Eh
Sum of electronic and thermal Free Energies -566.641251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6636 1.5186 -2.7667 4.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0741 -44.5115 -45.9527 -2.3709 -2.2495 -2.4618

Report data Creative Commons License
This HTML file Creative Commons License