GENERAL INFO

Title: c5b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320678
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C14H17NO5Rh
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: 1 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: -1084.75891071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2849 -1.3281 3.2203 8.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4677 -101.6773 -126.1908 0.7088 6.7814 -2.5951

JOB |

Energies

Energy Value Units
SCF Done: -1084.75891071 Eh
Zero-point correction 0.300008 Eh
Thermal correction to Energy 0.322111 Eh
Thermal correction to Enthalpy 0.323055 Eh
Thermal correction to Gibbs Free Energy 0.244909 Eh
Sum of electronic and zero-point Energies -1084.458903 Eh
Sum of electronic and thermal Energies -1084.436800 Eh
Sum of electronic and thermal Enthalpies -1084.435856 Eh
Sum of electronic and thermal Free Energies -1084.514001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2849 -1.3281 3.2203 8.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4677 -101.6773 -126.1908 0.7088 6.7814 -2.5951

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