GENERAL INFO

Title: 4_iso_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478746
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H11
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: -425.244133285 Eh

Spin

S^2

S**2 before annihilation = 0.7678

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6298 -0.2604 0.9246 1.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1416 -58.0899 -62.0593 2.1949 2.2205 -5.9901

JOB |

Energies

Energy Value Units
SCF Done: -425.244133285 Eh
Zero-point correction 0.182625 Eh
Thermal correction to Energy 0.192850 Eh
Thermal correction to Enthalpy 0.193794 Eh
Thermal correction to Gibbs Free Energy 0.145646 Eh
Sum of electronic and zero-point Energies -425.061508 Eh
Sum of electronic and thermal Energies -425.051284 Eh
Sum of electronic and thermal Enthalpies -425.050339 Eh
Sum of electronic and thermal Free Energies -425.098487 Eh

Spin

S^2

S**2 before annihilation = 0.7678

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6298 -0.2604 0.9246 1.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1416 -58.0899 -62.0593 2.1949 2.2205 -5.9901

JOB |

Energies

Energy Value Units
SCF Done: -425.696959316 Eh

Energy Value Units
HF -425.6969593 Eh

Spin

S^2

S**2 before annihilation = 0.7662

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3590 0.4734 -1.0251 1.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1944 -60.1900 -70.1542 1.4664 -3.5198 0.3634

JOB |

Energies

Energy Value Units
SCF Done: -425.785401224 Eh

Energy Value Units
HF -425.7854012 Eh

Spin

S^2

S**2 before annihilation = 0.7700

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4350 0.2877 -0.8949 1.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7248 -60.9148 -69.1022 0.9893 -3.0790 0.3816

JOB |

Energies

Energy Value Units
SCF Done: -425.502495740 Eh

Energy Value Units
HF -425.5024957 Eh

Spin

S^2

S**2 before annihilation = 0.7725

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3928 0.3420 -0.9162 1.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7844 -60.8645 -70.1065 1.1059 -3.0999 0.3300

JOB |

Energies

Energy Value Units
SCF Done: -425.346605370 Eh

Energy Value Units
HF -425.3466054 Eh

Spin

S^2

S**2 before annihilation = 0.7660

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 0.4709 -1.0179 1.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1693 -60.2308 -70.1772 1.4655 -3.4805 0.3580

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