GENERAL INFO

Title: sm6-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11FNO2
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: -501.692655614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9255 -1.5666 1.3859 8.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9861 -31.6652 -47.3577 -21.4976 -3.2421 0.3123

JOB |

Energies

Energy Value Units
SCF Done: -501.692655614 Eh
Zero-point correction 0.168566 Eh
Thermal correction to Energy 0.179918 Eh
Thermal correction to Enthalpy 0.180862 Eh
Thermal correction to Gibbs Free Energy 0.130599 Eh
Sum of electronic and zero-point Energies -501.524090 Eh
Sum of electronic and thermal Energies -501.512738 Eh
Sum of electronic and thermal Enthalpies -501.511794 Eh
Sum of electronic and thermal Free Energies -501.562056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9255 -1.5666 1.3859 8.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9861 -31.6652 -47.3577 -21.4976 -3.2421 0.3123

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