GENERAL INFO

Title: bsty-bc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308060
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: -547.480969524 Eh

Spin

S^2

S**2 before annihilation = 0.7888

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 -2.9077 0.0027 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6736 -55.1598 -71.0290 8.4533 -0.0083 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -547.480969524 Eh
Zero-point correction 0.157468 Eh
Thermal correction to Energy 0.167332 Eh
Thermal correction to Enthalpy 0.168276 Eh
Thermal correction to Gibbs Free Energy 0.119731 Eh
Sum of electronic and zero-point Energies -547.323502 Eh
Sum of electronic and thermal Energies -547.313638 Eh
Sum of electronic and thermal Enthalpies -547.312694 Eh
Sum of electronic and thermal Free Energies -547.361238 Eh

Spin

S^2

S**2 before annihilation = 0.7888

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 -2.9077 0.0027 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6736 -55.1598 -71.0290 8.4533 -0.0083 -0.0034

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