GENERAL INFO

Title: b5ldeprot-cis-bab
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307959
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: -774.651166223 Eh

Spin

S^2

S**2 before annihilation = 0.7899

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9021 -11.7720 3.2288 13.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2415 -116.0662 -93.6467 -10.8054 9.0407 -8.1996

JOB |

Energies

Energy Value Units
SCF Done: -774.651166223 Eh
Zero-point correction 0.189353 Eh
Thermal correction to Energy 0.202629 Eh
Thermal correction to Enthalpy 0.203574 Eh
Thermal correction to Gibbs Free Energy 0.147977 Eh
Sum of electronic and zero-point Energies -774.461813 Eh
Sum of electronic and thermal Energies -774.448537 Eh
Sum of electronic and thermal Enthalpies -774.447593 Eh
Sum of electronic and thermal Free Energies -774.503189 Eh

Spin

S^2

S**2 before annihilation = 0.7899

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9021 -11.7720 3.2288 13.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2415 -116.0662 -93.6467 -10.8054 9.0407 -8.1996

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