GENERAL INFO

Title: C6H5F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216390
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H5F
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -331.251442169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.8358 1.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1894 -33.2356 -39.7327 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -331.251442169 Eh
Zero-point correction 0.092611 Eh
Thermal correction to Energy 0.097738 Eh
Thermal correction to Enthalpy 0.098682 Eh
Thermal correction to Gibbs Free Energy 0.064460 Eh
Sum of electronic and zero-point Energies -331.158831 Eh
Sum of electronic and thermal Energies -331.153704 Eh
Sum of electronic and thermal Enthalpies -331.152760 Eh
Sum of electronic and thermal Free Energies -331.186982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.8358 1.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1894 -33.2356 -39.7327 0.0000 0.0000 -0.0000

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