GENERAL INFO

Title: ene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320730
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C4H6O2
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -306.380892663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -1.8670 -0.0001 1.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5177 -38.0708 -35.4843 -0.8321 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -306.380892663 Eh
Zero-point correction 0.096420 Eh
Thermal correction to Energy 0.102985 Eh
Thermal correction to Enthalpy 0.103930 Eh
Thermal correction to Gibbs Free Energy 0.066099 Eh
Sum of electronic and zero-point Energies -306.284473 Eh
Sum of electronic and thermal Energies -306.277907 Eh
Sum of electronic and thermal Enthalpies -306.276963 Eh
Sum of electronic and thermal Free Energies -306.314794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -1.8670 -0.0001 1.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5177 -38.0708 -35.4843 -0.8321 0.0003 0.0002

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