GENERAL INFO

Title: bsty-aa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308065
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C9H9F2
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: 0 2

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

JOB |

Energies

Energy Value Units
SCF Done: -547.481107836 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0710 2.5785 -0.8989 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1066 -56.9824 -67.1722 7.5580 -3.0410 3.9466

JOB |

Energies

Energy Value Units
SCF Done: -547.481107836 Eh
Zero-point correction 0.157878 Eh
Thermal correction to Energy 0.167655 Eh
Thermal correction to Enthalpy 0.168599 Eh
Thermal correction to Gibbs Free Energy 0.120453 Eh
Sum of electronic and zero-point Energies -547.323230 Eh
Sum of electronic and thermal Energies -547.313453 Eh
Sum of electronic and thermal Enthalpies -547.312509 Eh
Sum of electronic and thermal Free Energies -547.360655 Eh

Spin

S^2

S**2 before annihilation = 0.7903

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0710 2.5785 -0.8989 2.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1066 -56.9824 -67.1722 7.5580 -3.0410 3.9466

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