GENERAL INFO

Title: csty-bb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308052
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C9H9F2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -547.306778427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5090 -1.4427 -3.1400 7.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5893 -46.4628 -63.0408 -4.4847 -8.1330 3.3147

JOB |

Energies

Energy Value Units
SCF Done: -547.306778427 Eh
Zero-point correction 0.159724 Eh
Thermal correction to Energy 0.169510 Eh
Thermal correction to Enthalpy 0.170454 Eh
Thermal correction to Gibbs Free Energy 0.122689 Eh
Sum of electronic and zero-point Energies -547.147055 Eh
Sum of electronic and thermal Energies -547.137269 Eh
Sum of electronic and thermal Enthalpies -547.136325 Eh
Sum of electronic and thermal Free Energies -547.184089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5090 -1.4427 -3.1400 7.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5893 -46.4628 -63.0408 -4.4847 -8.1330 3.3147

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