GENERAL INFO

Title: PhCOCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59216
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C7H6O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -805.204711619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2975 -1.1554 -0.0001 5.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3074 -54.6778 -59.6083 1.9998 -0.0016 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -805.204711619 Eh
Zero-point correction 0.100982 Eh
Thermal correction to Energy 0.108405 Eh
Thermal correction to Enthalpy 0.109349 Eh
Thermal correction to Gibbs Free Energy 0.067648 Eh
Sum of electronic and zero-point Energies -805.103730 Eh
Sum of electronic and thermal Energies -805.096306 Eh
Sum of electronic and thermal Enthalpies -805.095362 Eh
Sum of electronic and thermal Free Energies -805.137063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2975 -1.1555 -0.0001 5.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3074 -54.6778 -59.6083 1.9998 -0.0016 -0.0049

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