GENERAL INFO

Title: sm2-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H13FNO2
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: -502.969812512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7764 0.0815 0.3665 7.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0387 -44.6944 -45.6984 -14.5845 -7.6602 -3.3167

JOB |

Energies

Energy Value Units
SCF Done: -502.969812512 Eh
Zero-point correction 0.189044 Eh
Thermal correction to Energy 0.201891 Eh
Thermal correction to Enthalpy 0.202836 Eh
Thermal correction to Gibbs Free Energy 0.148424 Eh
Sum of electronic and zero-point Energies -502.780768 Eh
Sum of electronic and thermal Energies -502.767921 Eh
Sum of electronic and thermal Enthalpies -502.766977 Eh
Sum of electronic and thermal Free Energies -502.821389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7764 0.0815 0.3665 7.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0387 -44.6944 -45.6984 -14.5845 -7.6602 -3.3167

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