GENERAL INFO

Title: sm6-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -776.601376445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5915 -2.2265 -0.0974 8.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3314 -37.7023 -64.8723 -23.4065 2.7192 4.7169

JOB |

Energies

Energy Value Units
SCF Done: -776.601376445 Eh
Zero-point correction 0.177287 Eh
Thermal correction to Energy 0.192130 Eh
Thermal correction to Enthalpy 0.193074 Eh
Thermal correction to Gibbs Free Energy 0.133362 Eh
Sum of electronic and zero-point Energies -776.424089 Eh
Sum of electronic and thermal Energies -776.409247 Eh
Sum of electronic and thermal Enthalpies -776.408303 Eh
Sum of electronic and thermal Free Energies -776.468014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5915 -2.2265 -0.0974 8.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3314 -37.7023 -64.8723 -23.4065 2.7192 4.7169

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