GENERAL INFO

Title: 4_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478745
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: -425.256608209 Eh

Spin

S^2

S**2 before annihilation = 0.7949

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0461 -0.1102 -0.8578 0.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5420 -63.8752 -53.0231 5.2098 1.9326 -2.9403

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Energies

Energy Value Units
SCF Done: -425.256608209 Eh
Zero-point correction 0.181170 Eh
Thermal correction to Energy 0.191813 Eh
Thermal correction to Enthalpy 0.192758 Eh
Thermal correction to Gibbs Free Energy 0.143470 Eh
Sum of electronic and zero-point Energies -425.075438 Eh
Sum of electronic and thermal Energies -425.064795 Eh
Sum of electronic and thermal Enthalpies -425.063851 Eh
Sum of electronic and thermal Free Energies -425.113138 Eh

Spin

S^2

S**2 before annihilation = 0.7949

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0461 -0.1102 -0.8578 0.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5420 -63.8752 -53.0231 5.2098 1.9326 -2.9403

JOB |

Energies

Energy Value Units
SCF Done: -425.709947965 Eh

Energy Value Units
HF -425.709948 Eh

Spin

S^2

S**2 before annihilation = 0.7929

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 -0.7246 0.0274 0.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3076 -58.9597 -69.2361 -2.9713 0.1494 0.7513

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Energies

Energy Value Units
SCF Done: -425.798273311 Eh

Energy Value Units
HF -425.7982733 Eh

Spin

S^2

S**2 before annihilation = 0.7816

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5598 -0.7573 0.0317 0.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1710 -59.8188 -68.2602 -2.7976 0.1577 0.6517

JOB |

Energies

Energy Value Units
SCF Done: -425.515927612 Eh

Energy Value Units
HF -425.5159276 Eh

Spin

S^2

S**2 before annihilation = 0.7875

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5263 -0.7169 0.0401 0.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0476 -59.6745 -69.2029 -2.8140 0.1555 0.6833

JOB |

Energies

Energy Value Units
SCF Done: -425.360072844 Eh

Energy Value Units
HF -425.3600728 Eh

Spin

S^2

S**2 before annihilation = 0.7912

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5721 -0.7202 0.0201 0.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3245 -58.9882 -69.2682 -2.9655 0.1178 0.7618

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