GENERAL INFO

Title: 5_syn_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478749
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17O
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: -656.304979161 Eh

Spin

S^2

S**2 before annihilation = 0.7666

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8941 0.9294 -3.7441 3.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4013 -85.6552 -93.2286 4.8540 0.5825 -3.6900

JOB |

Energies

Energy Value Units
SCF Done: -656.304979161 Eh
Zero-point correction 0.277704 Eh
Thermal correction to Energy 0.293866 Eh
Thermal correction to Enthalpy 0.294811 Eh
Thermal correction to Gibbs Free Energy 0.232247 Eh
Sum of electronic and zero-point Energies -656.027275 Eh
Sum of electronic and thermal Energies -656.011113 Eh
Sum of electronic and thermal Enthalpies -656.010169 Eh
Sum of electronic and thermal Free Energies -656.072732 Eh

Spin

S^2

S**2 before annihilation = 0.7666

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8941 0.9294 -3.7441 3.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4013 -85.6552 -93.2286 4.8540 0.5825 -3.6900

JOB |

Energies

Energy Value Units
SCF Done: -657.012621598 Eh

Energy Value Units
HF -657.0126216 Eh

Spin

S^2

S**2 before annihilation = 0.7651

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4202 -2.5095 0.0707 4.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2331 -101.7630 -90.3385 -1.2040 -1.7831 5.4596

JOB |

Energies

Energy Value Units
SCF Done: -657.134951683 Eh

Energy Value Units
HF -657.1349517 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0942 -2.5664 -0.1364 4.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1273 -101.2735 -90.7752 -1.0725 -1.2335 4.2761

JOB |

Energies

Energy Value Units
SCF Done: -656.729740159 Eh

Energy Value Units
HF -656.7297402 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2156 -2.5364 -0.0409 4.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0330 -101.8243 -91.0374 -1.1744 -1.4602 4.8811

JOB |

Energies

Energy Value Units
SCF Done: -656.473392520 Eh

Energy Value Units
HF -656.4733925 Eh

Spin

S^2

S**2 before annihilation = 0.7656

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3181 -2.5563 0.0549 4.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5171 -101.7989 -90.4217 -0.8464 -1.7438 5.3704

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