GENERAL INFO

Title: 9_iso_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478727
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

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: -656.290282559 Eh

Spin

S^2

S**2 before annihilation = 0.7942

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8602 0.3006 4.4372 4.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6823 -87.5783 -112.7154 -0.8759 -14.5310 13.6525

JOB |

Energies

Energy Value Units
SCF Done: -656.290282559 Eh
Zero-point correction 0.276378 Eh
Thermal correction to Energy 0.292876 Eh
Thermal correction to Enthalpy 0.293821 Eh
Thermal correction to Gibbs Free Energy 0.230261 Eh
Sum of electronic and zero-point Energies -656.013904 Eh
Sum of electronic and thermal Energies -655.997406 Eh
Sum of electronic and thermal Enthalpies -655.996462 Eh
Sum of electronic and thermal Free Energies -656.060022 Eh

Spin

S^2

S**2 before annihilation = 0.7942

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8602 0.3006 4.4372 4.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6823 -87.5783 -112.7154 -0.8759 -14.5310 13.6525

JOB |

Energies

Energy Value Units
SCF Done: -656.998681061 Eh

Energy Value Units
HF -656.9986811 Eh

Spin

S^2

S**2 before annihilation = 0.7921

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9467 0.2412 4.7157 4.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9601 -88.3466 -114.7065 -0.6711 -15.6566 14.8042

JOB |

Energies

Energy Value Units
SCF Done: -657.122176147 Eh

Energy Value Units
HF -657.1221761 Eh

Spin

S^2

S**2 before annihilation = 0.7814

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9781 0.1296 4.5492 4.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2620 -89.5327 -114.9846 0.4970 -14.9214 14.2979

JOB |

Energies

Energy Value Units
SCF Done: -656.718526752 Eh

Energy Value Units
HF -656.7185268 Eh

Spin

S^2

S**2 before annihilation = 0.7875

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9850 0.1784 4.5975 4.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0855 -89.2558 -114.7593 -0.2710 -15.4982 14.6189

JOB |

Energies

Energy Value Units
SCF Done: -656.459460950 Eh

Energy Value Units
HF -656.4594609 Eh

Spin

S^2

S**2 before annihilation = 0.7904

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9449 0.2276 4.6866 4.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0963 -88.6587 -114.6751 -0.5186 -15.4188 14.5923

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