GENERAL INFO

Title: cat
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320732
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C12H18O2Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -728.916761899 Eh
Zero-point correction 0.277448 Eh
Thermal correction to Energy 0.295858 Eh
Thermal correction to Enthalpy 0.296802 Eh
Thermal correction to Gibbs Free Energy 0.231130 Eh
Sum of electronic and zero-point Energies -728.639314 Eh
Sum of electronic and thermal Energies -728.620904 Eh
Sum of electronic and thermal Enthalpies -728.619960 Eh
Sum of electronic and thermal Free Energies -728.685632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3306 0.0104 0.7268 5.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3953 -90.2610 -83.5761 0.0711 2.2810 0.0303

JOB |

Energies

Energy Value Units
SCF Done: -728.916761899 Eh
Zero-point correction 0.277448 Eh
Thermal correction to Energy 0.295858 Eh
Thermal correction to Enthalpy 0.296802 Eh
Thermal correction to Gibbs Free Energy 0.231130 Eh
Sum of electronic and zero-point Energies -728.639314 Eh
Sum of electronic and thermal Energies -728.620904 Eh
Sum of electronic and thermal Enthalpies -728.619960 Eh
Sum of electronic and thermal Free Energies -728.685632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3306 0.0104 0.7268 5.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3953 -90.2610 -83.5761 0.0711 2.2810 0.0303

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