GENERAL INFO

Title: 000292129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13F3O2
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: -913.967493947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3267 -0.0846 -0.8763 3.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7129 -92.3346 -97.0240 -2.2943 -3.1745 -0.9715

JOB |

Energies

Energy Value Units
SCF Done: -913.967504719 Eh
Zero-point correction 0.224313 Eh
Thermal correction to Energy 0.241640 Eh
Thermal correction to Enthalpy 0.242584 Eh
Thermal correction to Gibbs Free Energy 0.177929 Eh
Sum of electronic and zero-point Energies -913.743192 Eh
Sum of electronic and thermal Energies -913.725865 Eh
Sum of electronic and thermal Enthalpies -913.724921 Eh
Sum of electronic and thermal Free Energies -913.789576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3270 0.1326 0.8697 3.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4483 -92.1574 -97.2208 1.5497 -3.6544 -0.2007

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