GENERAL INFO

Title: c3ab
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320677
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C14H17NO5Rh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 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: -1084.75584644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4418 -1.5085 -4.6642 4.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6741 -108.2048 -116.3014 -7.5232 6.8266 -4.2495

JOB |

Energies

Energy Value Units
SCF Done: -1084.75584644 Eh
Zero-point correction 0.295502 Eh
Thermal correction to Energy 0.316602 Eh
Thermal correction to Enthalpy 0.317546 Eh
Thermal correction to Gibbs Free Energy 0.243739 Eh
Sum of electronic and zero-point Energies -1084.460344 Eh
Sum of electronic and thermal Energies -1084.439244 Eh
Sum of electronic and thermal Enthalpies -1084.438300 Eh
Sum of electronic and thermal Free Energies -1084.512107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4418 -1.5085 -4.6642 4.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6741 -108.2048 -116.3014 -7.5232 6.8266 -4.2495

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