GENERAL INFO

Title: 5_anti_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478747
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: -656.301688470 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1869 -1.3222 -3.9731 4.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2332 -94.4476 -89.2585 6.6245 -1.5467 -9.5615

JOB |

Energies

Energy Value Units
SCF Done: -656.301688470 Eh
Zero-point correction 0.277789 Eh
Thermal correction to Energy 0.293995 Eh
Thermal correction to Enthalpy 0.294940 Eh
Thermal correction to Gibbs Free Energy 0.232331 Eh
Sum of electronic and zero-point Energies -656.023900 Eh
Sum of electronic and thermal Energies -656.007693 Eh
Sum of electronic and thermal Enthalpies -656.006749 Eh
Sum of electronic and thermal Free Energies -656.069357 Eh

Spin

S^2

S**2 before annihilation = 0.7660

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1869 -1.3222 -3.9731 4.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2332 -94.4476 -89.2585 6.6245 -1.5467 -9.5615

JOB |

Energies

Energy Value Units
SCF Done: -657.009801917 Eh

Energy Value Units
HF -657.0098019 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2617 -1.4749 -4.2830 4.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0837 -95.4301 -89.9343 7.1389 -1.6016 -10.3034

JOB |

Energies

Energy Value Units
SCF Done: -657.131975170 Eh

Energy Value Units
HF -657.1319752 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8741 -1.5889 -4.1956 4.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8451 -96.2813 -89.8536 6.0909 -0.9768 -10.2617

JOB |

Energies

Energy Value Units
SCF Done: -656.726643667 Eh

Energy Value Units
HF -656.7266437 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0825 -1.5317 -4.2488 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7924 -96.2824 -90.3555 6.7070 -1.3239 -10.3834

JOB |

Energies

Energy Value Units
SCF Done: -656.470207380 Eh

Energy Value Units
HF -656.4702074 Eh

Spin

S^2

S**2 before annihilation = 0.7650

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1019 -1.4676 -4.2796 4.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9549 -95.4808 -89.6691 6.7983 -1.5670 -10.2705

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