GENERAL INFO

Title: sm5-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H11F3NO2
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: -739.490899907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5130 -10.6796 1.4906 10.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1909 -33.5255 -62.4604 -14.5839 0.0049 5.9817

JOB |

Energies

Energy Value Units
SCF Done: -739.490899907 Eh
Zero-point correction 0.177805 Eh
Thermal correction to Energy 0.192067 Eh
Thermal correction to Enthalpy 0.193011 Eh
Thermal correction to Gibbs Free Energy 0.134772 Eh
Sum of electronic and zero-point Energies -739.313095 Eh
Sum of electronic and thermal Energies -739.298833 Eh
Sum of electronic and thermal Enthalpies -739.297889 Eh
Sum of electronic and thermal Free Energies -739.356128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5130 -10.6796 1.4906 10.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1909 -33.5255 -62.4604 -14.5839 0.0049 5.9817

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