GENERAL INFO

Title: 9_anti_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478726
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: -656.276168390 Eh

Spin

S^2

S**2 before annihilation = 0.7644

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2745 2.3365 2.2762 3.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4303 -77.8327 -110.0726 6.5300 -3.6215 -4.4078

JOB |

Energies

Energy Value Units
SCF Done: -656.276168390 Eh
Zero-point correction 0.276941 Eh
Thermal correction to Energy 0.293474 Eh
Thermal correction to Enthalpy 0.294418 Eh
Thermal correction to Gibbs Free Energy 0.230655 Eh
Sum of electronic and zero-point Energies -655.999227 Eh
Sum of electronic and thermal Energies -655.982694 Eh
Sum of electronic and thermal Enthalpies -655.981750 Eh
Sum of electronic and thermal Free Energies -656.045514 Eh

Spin

S^2

S**2 before annihilation = 0.7644

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2745 2.3365 2.2761 3.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4303 -77.8327 -110.0726 6.5300 -3.6215 -4.4078

JOB |

Energies

Energy Value Units
SCF Done: -656.982839327 Eh

Energy Value Units
HF -656.9828393 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3120 2.4944 2.4691 3.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2275 -77.7776 -112.1542 7.1071 -3.9726 -4.6545

JOB |

Energies

Energy Value Units
SCF Done: -657.105222227 Eh

Energy Value Units
HF -657.1052222 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2648 2.2770 2.3291 3.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8899 -79.2579 -111.1837 6.4355 -4.4271 -3.4800

JOB |

Energies

Energy Value Units
SCF Done: -656.701081315 Eh

Energy Value Units
HF -656.7010813 Eh

Spin

S^2

S**2 before annihilation = 0.7689

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3753 2.3888 2.3481 3.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5414 -78.9559 -111.7951 6.9246 -4.6076 -4.2701

JOB |

Energies

Energy Value Units
SCF Done: -656.442486355 Eh

Energy Value Units
HF -656.4424864 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2985 2.4222 2.4527 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2294 -78.3152 -112.0589 7.1959 -3.8584 -4.3677

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