GENERAL INFO

Title: 000278875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15F3O5
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: -1102.57005906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1294 -1.3590 0.5273 1.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9280 -119.7834 -118.2566 0.5308 -1.3169 -11.2421

JOB |

Energies

Energy Value Units
SCF Done: -1102.57001374 Eh
Zero-point correction 0.251490 Eh
Thermal correction to Energy 0.273371 Eh
Thermal correction to Enthalpy 0.274316 Eh
Thermal correction to Gibbs Free Energy 0.198718 Eh
Sum of electronic and zero-point Energies -1102.318524 Eh
Sum of electronic and thermal Energies -1102.296642 Eh
Sum of electronic and thermal Enthalpies -1102.295698 Eh
Sum of electronic and thermal Free Energies -1102.371296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1899 -1.3498 0.5323 1.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9364 -119.8560 -118.2921 -1.0603 -1.6930 -11.0204

Report data Creative Commons License
This HTML file Creative Commons License