GENERAL INFO

Title: 000238415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11F3O
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: -685.433306368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9270 0.9330 0.8137 4.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5485 -74.1353 -70.0737 0.9441 1.1007 -2.4348

JOB |

Energies

Energy Value Units
SCF Done: -685.433309950 Eh
Zero-point correction 0.179369 Eh
Thermal correction to Energy 0.191002 Eh
Thermal correction to Enthalpy 0.191946 Eh
Thermal correction to Gibbs Free Energy 0.140784 Eh
Sum of electronic and zero-point Energies -685.253941 Eh
Sum of electronic and thermal Energies -685.242308 Eh
Sum of electronic and thermal Enthalpies -685.241364 Eh
Sum of electronic and thermal Free Energies -685.292526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8932 -1.0561 0.8254 4.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3334 -74.0473 -70.3511 1.1098 -1.0395 2.7334

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