GENERAL INFO

Title: /sm ethyl_acrylate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236880
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C5H8O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 353.000 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

JOB |

Energies

Energy Value Units
SCF Done: -345.089434984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5087 -1.5012 0.0002 1.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5536 -44.8796 -42.2581 3.3929 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -345.089434984 Eh
Zero-point correction 0.124328 Eh
Thermal correction to Energy 0.134753 Eh
Thermal correction to Enthalpy 0.135871 Eh
Thermal correction to Gibbs Free Energy 0.083935 Eh
Sum of electronic and zero-point Energies -344.965107 Eh
Sum of electronic and thermal Energies -344.954682 Eh
Sum of electronic and thermal Enthalpies -344.953564 Eh
Sum of electronic and thermal Free Energies -345.005500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5087 -1.5012 0.0002 1.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5536 -44.8796 -42.2581 3.3929 -0.0004 0.0004

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