GENERAL INFO

Title: 000136296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 3 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: -722.302397886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5980 -1.8496 1.4349 6.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6887 -68.9301 -79.1552 -6.7449 0.0937 -1.3116

JOB |

Energies

Energy Value Units
SCF Done: -722.302405473 Eh
Zero-point correction 0.160842 Eh
Thermal correction to Energy 0.173292 Eh
Thermal correction to Enthalpy 0.174236 Eh
Thermal correction to Gibbs Free Energy 0.120655 Eh
Sum of electronic and zero-point Energies -722.141564 Eh
Sum of electronic and thermal Energies -722.129114 Eh
Sum of electronic and thermal Enthalpies -722.128170 Eh
Sum of electronic and thermal Free Energies -722.181750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6386 2.2272 0.2522 6.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5409 -68.5108 -79.3056 -5.6743 0.6497 -0.8380

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