GENERAL INFO

Title: dsty-cbaa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307984
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C11H12F2O2
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: 0 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: -775.783897351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5990 -1.0942 -3.4518 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6051 -77.6066 -87.2103 9.1862 -8.8083 -2.7917

JOB |

Energies

Energy Value Units
SCF Done: -775.783897351 Eh
Zero-point correction 0.213840 Eh
Thermal correction to Energy 0.228232 Eh
Thermal correction to Enthalpy 0.229176 Eh
Thermal correction to Gibbs Free Energy 0.169726 Eh
Sum of electronic and zero-point Energies -775.570058 Eh
Sum of electronic and thermal Energies -775.555665 Eh
Sum of electronic and thermal Enthalpies -775.554721 Eh
Sum of electronic and thermal Free Energies -775.614171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5990 -1.0942 -3.4518 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6051 -77.6066 -87.2103 9.1862 -8.8084 -2.7917

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