GENERAL INFO

Title: 8_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478725
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H7O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UM06L UM06 UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -231.556643745 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6535 0.3442 2.3936 2.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9398 -29.2301 -57.3614 -1.9886 6.3868 1.1874

JOB |

Energies

Energy Value Units
SCF Done: -231.556643745 Eh
Zero-point correction 0.098308 Eh
Thermal correction to Energy 0.104973 Eh
Thermal correction to Enthalpy 0.105918 Eh
Thermal correction to Gibbs Free Energy 0.067188 Eh
Sum of electronic and zero-point Energies -231.458335 Eh
Sum of electronic and thermal Energies -231.451670 Eh
Sum of electronic and thermal Enthalpies -231.450726 Eh
Sum of electronic and thermal Free Energies -231.489456 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6535 0.3442 2.3936 2.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9398 -29.2301 -57.3614 -1.9886 6.3868 1.1874

JOB |

Energies

Energy Value Units
SCF Done: -231.817387539 Eh

Energy Value Units
HF -231.8173875 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4299 2.9895 -1.0686 3.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4771 -33.0287 -29.6309 -5.4701 1.3079 0.4232

JOB |

Energies

Energy Value Units
SCF Done: -231.859019208 Eh

Energy Value Units
HF -231.8590192 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5270 2.8326 -0.9711 3.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6048 -32.7259 -29.5203 -4.9176 1.0574 0.4537

JOB |

Energies

Energy Value Units
SCF Done: -231.730793068 Eh

Energy Value Units
HF -231.7307931 Eh

Spin

S^2

S**2 before annihilation = 0.7557

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5020 2.9621 -1.0211 3.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6008 -33.0603 -29.7960 -5.1965 1.2097 0.4848

JOB |

Energies

Energy Value Units
SCF Done: -231.624750379 Eh

Energy Value Units
HF -231.6247504 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4556 2.9330 -1.0408 3.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6258 -33.0601 -29.6959 -5.3690 1.2636 0.4155

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