GENERAL INFO

Title: sm4-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H10F4NO2
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: -800.625408231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7227 -6.8311 -2.1998 9.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1367 -46.5399 -62.5153 -25.7219 1.1973 -0.5595

JOB |

Energies

Energy Value Units
SCF Done: -800.625408231 Eh
Zero-point correction 0.165832 Eh
Thermal correction to Energy 0.180028 Eh
Thermal correction to Enthalpy 0.180973 Eh
Thermal correction to Gibbs Free Energy 0.122967 Eh
Sum of electronic and zero-point Energies -800.459577 Eh
Sum of electronic and thermal Energies -800.445380 Eh
Sum of electronic and thermal Enthalpies -800.444436 Eh
Sum of electronic and thermal Free Energies -800.502441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7227 -6.8311 -2.1998 9.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1367 -46.5399 -62.5153 -25.7219 1.1973 -0.5595

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