GENERAL INFO

Title: Olefin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322292
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C5H8O2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -345.491643872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 -2.8991 -0.0723 2.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3006 -45.8531 -41.5815 0.3608 1.7139 0.2419

JOB |

Energies

Energy Value Units
SCF Done: -345.491643872 Eh
Zero-point correction 0.123420 Eh
Thermal correction to Energy 0.131173 Eh
Thermal correction to Enthalpy 0.132117 Eh
Thermal correction to Gibbs Free Energy 0.091097 Eh
Sum of electronic and zero-point Energies -345.368223 Eh
Sum of electronic and thermal Energies -345.360471 Eh
Sum of electronic and thermal Enthalpies -345.359527 Eh
Sum of electronic and thermal Free Energies -345.400547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1136 -2.8991 -0.0723 2.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3006 -45.8531 -41.5815 0.3608 1.7139 0.2419

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