GENERAL INFO

Title: 000252254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15F3O2
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: -839.073750298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9891 -0.3566 0.9435 5.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2473 -86.1047 -94.0291 -1.1790 1.2970 -0.4808

JOB |

Energies

Energy Value Units
SCF Done: -839.073806905 Eh
Zero-point correction 0.240365 Eh
Thermal correction to Energy 0.255426 Eh
Thermal correction to Enthalpy 0.256371 Eh
Thermal correction to Gibbs Free Energy 0.196591 Eh
Sum of electronic and zero-point Energies -838.833442 Eh
Sum of electronic and thermal Energies -838.818380 Eh
Sum of electronic and thermal Enthalpies -838.817436 Eh
Sum of electronic and thermal Free Energies -838.877216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0373 0.2643 -0.6843 5.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9650 -86.6232 -93.2186 0.4233 -0.8360 2.2505

Report data Creative Commons License
This HTML file Creative Commons License