GENERAL INFO

Title: 000252019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11F3O3
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: -911.819814748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2495 -5.7274 1.2469 6.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4603 -89.3288 -99.1142 8.0530 3.6760 1.5003

JOB |

Energies

Energy Value Units
SCF Done: -911.819808915 Eh
Zero-point correction 0.197267 Eh
Thermal correction to Energy 0.212207 Eh
Thermal correction to Enthalpy 0.213152 Eh
Thermal correction to Gibbs Free Energy 0.153709 Eh
Sum of electronic and zero-point Energies -911.622542 Eh
Sum of electronic and thermal Energies -911.607602 Eh
Sum of electronic and thermal Enthalpies -911.606657 Eh
Sum of electronic and thermal Free Energies -911.666100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4311 5.5683 -1.5817 6.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5979 -92.0045 -95.4231 5.3706 -5.6881 -4.2546

Report data Creative Commons License
This HTML file Creative Commons License