GENERAL INFO

Title: 000108416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 5 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: -689.876635595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8556 0.9665 0.8433 1.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9979 -51.8747 -47.2295 1.4858 -7.1548 -0.9298

JOB |

Energies

Energy Value Units
SCF Done: -689.876630946 Eh
Zero-point correction 0.066873 Eh
Thermal correction to Energy 0.075937 Eh
Thermal correction to Enthalpy 0.076881 Eh
Thermal correction to Gibbs Free Energy 0.030805 Eh
Sum of electronic and zero-point Energies -689.809758 Eh
Sum of electronic and thermal Energies -689.800694 Eh
Sum of electronic and thermal Enthalpies -689.799750 Eh
Sum of electronic and thermal Free Energies -689.845826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 -1.0123 -0.7800 1.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0053 -52.0239 -47.0918 -1.0787 7.1772 -0.6517

Report data Creative Commons License
This HTML file Creative Commons License