GENERAL INFO

Title: sm4-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H13FNO3
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: -578.161710719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5659 -0.5804 -0.5880 7.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5471 -29.1450 -55.6162 16.0450 -0.8281 1.1975

JOB |

Energies

Energy Value Units
SCF Done: -578.161710719 Eh
Zero-point correction 0.194054 Eh
Thermal correction to Energy 0.207355 Eh
Thermal correction to Enthalpy 0.208299 Eh
Thermal correction to Gibbs Free Energy 0.153165 Eh
Sum of electronic and zero-point Energies -577.967657 Eh
Sum of electronic and thermal Energies -577.954356 Eh
Sum of electronic and thermal Enthalpies -577.953412 Eh
Sum of electronic and thermal Free Energies -578.008546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5659 -0.5804 -0.5880 7.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5471 -29.1450 -55.6162 16.0450 -0.8281 1.1975

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