GENERAL INFO

Title: b5ldeprot-cis-bac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307958
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: -774.655626423 Eh

Spin

S^2

S**2 before annihilation = 0.7894

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7868 -9.0526 3.4296 11.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4121 -128.2158 -94.2300 -11.2360 6.9482 -8.2744

JOB |

Energies

Energy Value Units
SCF Done: -774.655626423 Eh
Zero-point correction 0.188716 Eh
Thermal correction to Energy 0.202217 Eh
Thermal correction to Enthalpy 0.203161 Eh
Thermal correction to Gibbs Free Energy 0.146394 Eh
Sum of electronic and zero-point Energies -774.466910 Eh
Sum of electronic and thermal Energies -774.453410 Eh
Sum of electronic and thermal Enthalpies -774.452466 Eh
Sum of electronic and thermal Free Energies -774.509233 Eh

Spin

S^2

S**2 before annihilation = 0.7894

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7868 -9.0526 3.4296 11.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4121 -128.2158 -94.2300 -11.2360 6.9482 -8.2744

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