GENERAL INFO

Title: Cu_RingOpeningTS-IRC-R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216248
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C13H16CuO5
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2520.97690286 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3919 1.7899 -1.4828 2.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6205 -118.6115 -114.6482 3.2205 1.7389 -1.5198

JOB |

Energies

Energy Value Units
SCF Done: -2520.97690286 Eh
Zero-point correction 0.270534 Eh
Thermal correction to Energy 0.291171 Eh
Thermal correction to Enthalpy 0.292115 Eh
Thermal correction to Gibbs Free Energy 0.217143 Eh
Sum of electronic and zero-point Energies -2520.706369 Eh
Sum of electronic and thermal Energies -2520.685732 Eh
Sum of electronic and thermal Enthalpies -2520.684788 Eh
Sum of electronic and thermal Free Energies -2520.759760 Eh

Spin

S^2

S**2 before annihilation = 0.7524

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3919 1.7899 -1.4828 2.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6205 -118.6115 -114.6482 3.2205 1.7389 -1.5198

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