GENERAL INFO

Title: ald
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478731
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H6O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD RM06L RM06 RPBE1PBE - Grimme-D3(BJ)
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -230.992406690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4707 1.3157 -0.6900 3.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2394 -26.8582 -30.6531 2.5688 -1.1421 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -230.992406690 Eh
Zero-point correction 0.090037 Eh
Thermal correction to Energy 0.095827 Eh
Thermal correction to Enthalpy 0.096771 Eh
Thermal correction to Gibbs Free Energy 0.061307 Eh
Sum of electronic and zero-point Energies -230.902370 Eh
Sum of electronic and thermal Energies -230.896580 Eh
Sum of electronic and thermal Enthalpies -230.895635 Eh
Sum of electronic and thermal Free Energies -230.931100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4707 1.3157 -0.6900 3.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2394 -26.8582 -30.6531 2.5688 -1.1421 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -231.253334728 Eh

Energy Value Units
HF -231.2533347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4744 2.1761 0.0039 4.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9689 -28.7717 -31.1297 5.7268 0.0038 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -231.296960107 Eh

Energy Value Units
HF -231.2969601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5664 1.9418 0.0035 4.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9315 -29.0468 -30.5578 5.1739 0.0027 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -231.169773606 Eh

Energy Value Units
HF -231.1697736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5429 2.0575 0.0038 4.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0624 -29.1244 -31.0072 5.5413 0.0032 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -231.061838485 Eh

Energy Value Units
HF -231.0618385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5437 2.1160 0.0038 4.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9500 -28.8411 -31.1770 5.5772 0.0036 -0.0046

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