GENERAL INFO

Title: sm4-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338072
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: -426.518042116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6933 1.2160 -1.0375 8.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3252 -36.1634 -41.7546 11.5722 0.4458 -1.5758

JOB |

Energies

Energy Value Units
SCF Done: -426.518042116 Eh
Zero-point correction 0.164153 Eh
Thermal correction to Energy 0.174236 Eh
Thermal correction to Enthalpy 0.175180 Eh
Thermal correction to Gibbs Free Energy 0.128708 Eh
Sum of electronic and zero-point Energies -426.353889 Eh
Sum of electronic and thermal Energies -426.343806 Eh
Sum of electronic and thermal Enthalpies -426.342862 Eh
Sum of electronic and thermal Free Energies -426.389334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6933 1.2160 -1.0375 8.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3252 -36.1634 -41.7546 11.5722 0.4458 -1.5759

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