GENERAL INFO

Title: benzonitrile
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322327
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C7H5N
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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 C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -324.223606459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8398 0.0008 -0.0000 5.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1090 -38.1635 -48.2383 0.0015 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -324.223606459 Eh
Zero-point correction 0.099296 Eh
Thermal correction to Energy 0.105373 Eh
Thermal correction to Enthalpy 0.106317 Eh
Thermal correction to Gibbs Free Energy 0.069032 Eh
Sum of electronic and zero-point Energies -324.124311 Eh
Sum of electronic and thermal Energies -324.118233 Eh
Sum of electronic and thermal Enthalpies -324.117289 Eh
Sum of electronic and thermal Free Energies -324.154574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8398 0.0007 -0.0000 5.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1090 -38.1635 -48.2383 0.0015 -0.0001 0.0000

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