GENERAL INFO

Title: b5ldeprot-trans-caa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307948
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: -774.668187424 Eh

Spin

S^2

S**2 before annihilation = 0.7901

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8236 -5.1954 1.8530 15.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5178 -111.9684 -93.8159 -26.1639 1.0297 -6.2011

JOB |

Energies

Energy Value Units
SCF Done: -774.668187424 Eh
Zero-point correction 0.188585 Eh
Thermal correction to Energy 0.202092 Eh
Thermal correction to Enthalpy 0.203036 Eh
Thermal correction to Gibbs Free Energy 0.145728 Eh
Sum of electronic and zero-point Energies -774.479603 Eh
Sum of electronic and thermal Energies -774.466096 Eh
Sum of electronic and thermal Enthalpies -774.465151 Eh
Sum of electronic and thermal Free Energies -774.522460 Eh

Spin

S^2

S**2 before annihilation = 0.7901

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8236 -5.1954 1.8530 15.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5178 -111.9684 -93.8159 -26.1639 1.0297 -6.2011

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