GENERAL INFO

Title: 1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478729
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD RM06L RM06 RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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

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Energies

Energy Value Units
SCF Done: -424.675687241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2565 0.6682 0.2185 0.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8123 -51.1436 -63.9124 -5.5751 -0.5758 8.3864

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Energies

Energy Value Units
SCF Done: -424.675687241 Eh
Zero-point correction 0.172535 Eh
Thermal correction to Energy 0.182808 Eh
Thermal correction to Enthalpy 0.183752 Eh
Thermal correction to Gibbs Free Energy 0.135528 Eh
Sum of electronic and zero-point Energies -424.503153 Eh
Sum of electronic and thermal Energies -424.492879 Eh
Sum of electronic and thermal Enthalpies -424.491935 Eh
Sum of electronic and thermal Free Energies -424.540160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2565 0.6682 0.2185 0.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8123 -51.1436 -63.9124 -5.5751 -0.5758 8.3864

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Energies

Energy Value Units
SCF Done: -425.129291682 Eh

Energy Value Units
HF -425.1292917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5211 -0.5547 0.0900 0.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1000 -55.0849 -69.3468 4.5029 0.7437 1.2064

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Energies

Energy Value Units
SCF Done: -425.222108261 Eh

Energy Value Units
HF -425.2221083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5716 -0.7199 0.1183 0.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8305 -56.3402 -68.2233 4.4297 0.5052 1.0398

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Energies

Energy Value Units
SCF Done: -424.942508105 Eh

Energy Value Units
HF -424.9425081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5204 -0.6166 0.0967 0.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9983 -56.0728 -69.1812 4.3145 0.6587 1.1289

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Energies

Energy Value Units
SCF Done: -424.779583850 Eh

Energy Value Units
HF -424.7795838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5531 -0.6054 0.1024 0.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8741 -55.2116 -69.3694 4.5678 0.7246 1.2223

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