GENERAL INFO

Title: sm2-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11FNO
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: -426.518448229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6906 -1.7055 -0.0215 6.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8917 -29.7190 -41.3835 -16.9259 -3.4413 0.3880

JOB |

Energies

Energy Value Units
SCF Done: -426.518448229 Eh
Zero-point correction 0.163588 Eh
Thermal correction to Energy 0.173912 Eh
Thermal correction to Enthalpy 0.174856 Eh
Thermal correction to Gibbs Free Energy 0.126543 Eh
Sum of electronic and zero-point Energies -426.354860 Eh
Sum of electronic and thermal Energies -426.344536 Eh
Sum of electronic and thermal Enthalpies -426.343592 Eh
Sum of electronic and thermal Free Energies -426.391905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6906 -1.7055 -0.0215 6.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8917 -29.7190 -41.3835 -16.9259 -3.4413 0.3880

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