GENERAL INFO

Title: C_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216081
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C23H26O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1715.95984797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2588 -0.1751 0.9064 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3596 -200.2364 -198.2092 -9.8184 2.3489 -0.5513

JOB |

Energies

Energy Value Units
SCF Done: -1715.95984797 Eh
Zero-point correction 0.456540 Eh
Thermal correction to Energy 0.492174 Eh
Thermal correction to Enthalpy 0.493118 Eh
Thermal correction to Gibbs Free Energy 0.386075 Eh
Sum of electronic and zero-point Energies -1715.503308 Eh
Sum of electronic and thermal Energies -1715.467674 Eh
Sum of electronic and thermal Enthalpies -1715.466730 Eh
Sum of electronic and thermal Free Energies -1715.573773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2588 -0.1751 0.9063 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3595 -200.2364 -198.2092 -9.8184 2.3489 -0.5513

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