GENERAL INFO

Title: /reac_prod_actspec_cyc/opt 2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3424
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -421.584248850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3808 3.4773 -0.0001 6.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6386 -47.4051 -58.5976 -11.3023 0.0006 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -421.584248850 Eh
Zero-point correction 0.121539 Eh
Thermal correction to Energy 0.129374 Eh
Thermal correction to Enthalpy 0.130318 Eh
Thermal correction to Gibbs Free Energy 0.088052 Eh
Sum of electronic and zero-point Energies -421.462710 Eh
Sum of electronic and thermal Energies -421.454875 Eh
Sum of electronic and thermal Enthalpies -421.453931 Eh
Sum of electronic and thermal Free Energies -421.496196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3808 3.4773 -0.0001 6.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6386 -47.4051 -58.5976 -11.3023 0.0006 0.0010

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