GENERAL INFO

Title: b5ldeprot-trans-bab
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307950
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C11H10F2O2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -774.667177175 Eh

Spin

S^2

S**2 before annihilation = 0.7897

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2335 -9.9621 -1.3656 16.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8754 -128.3320 -92.0993 -25.4629 -0.9369 -9.0474

JOB |

Energies

Energy Value Units
SCF Done: -774.667177175 Eh
Zero-point correction 0.188485 Eh
Thermal correction to Energy 0.202066 Eh
Thermal correction to Enthalpy 0.203010 Eh
Thermal correction to Gibbs Free Energy 0.145392 Eh
Sum of electronic and zero-point Energies -774.478693 Eh
Sum of electronic and thermal Energies -774.465112 Eh
Sum of electronic and thermal Enthalpies -774.464167 Eh
Sum of electronic and thermal Free Energies -774.521786 Eh

Spin

S^2

S**2 before annihilation = 0.7897

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2335 -9.9621 -1.3656 16.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8754 -128.3320 -92.0993 -25.4629 -0.9369 -9.0474

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