GENERAL INFO

Title: 9_syn_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478728
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: -656.276680721 Eh

Spin

S^2

S**2 before annihilation = 0.7640

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2785 1.1438 2.1423 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0583 -79.7839 -107.8783 7.5325 -12.1905 2.6305

JOB |

Energies

Energy Value Units
SCF Done: -656.276680721 Eh
Zero-point correction 0.277090 Eh
Thermal correction to Energy 0.293527 Eh
Thermal correction to Enthalpy 0.294471 Eh
Thermal correction to Gibbs Free Energy 0.231541 Eh
Sum of electronic and zero-point Energies -655.999590 Eh
Sum of electronic and thermal Energies -655.983154 Eh
Sum of electronic and thermal Enthalpies -655.982210 Eh
Sum of electronic and thermal Free Energies -656.045140 Eh

Spin

S^2

S**2 before annihilation = 0.7640

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2785 1.1438 2.1423 3.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0583 -79.7838 -107.8782 7.5325 -12.1905 2.6305

JOB |

Energies

Energy Value Units
SCF Done: -656.983816025 Eh

Energy Value Units
HF -656.983816 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3989 1.2696 2.3404 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0847 -79.5475 -109.9670 8.0518 -12.9130 2.7239

JOB |

Energies

Energy Value Units
SCF Done: -657.106291262 Eh

Energy Value Units
HF -657.1062913 Eh

Spin

S^2

S**2 before annihilation = 0.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0917 1.1317 2.1846 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2707 -80.9579 -109.1139 7.1621 -12.2439 3.2653

JOB |

Energies

Energy Value Units
SCF Done: -656.702349510 Eh

Energy Value Units
HF -656.7023495 Eh

Spin

S^2

S**2 before annihilation = 0.7682

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2514 1.2449 2.2486 3.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0592 -80.5491 -109.9258 7.7747 -12.6545 2.6850

JOB |

Energies

Energy Value Units
SCF Done: -656.443814738 Eh

Energy Value Units
HF -656.4438147 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3891 1.2059 2.3188 3.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0911 -80.0864 -109.8221 8.1428 -12.7985 2.9134

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