GENERAL INFO

Title: I_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216075
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: -1716.00604077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2789 -1.4873 -0.9515 2.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8081 -202.7836 -208.5824 4.7937 5.1569 -7.4904

JOB |

Energies

Energy Value Units
SCF Done: -1716.00604077 Eh
Zero-point correction 0.460764 Eh
Thermal correction to Energy 0.494807 Eh
Thermal correction to Enthalpy 0.495751 Eh
Thermal correction to Gibbs Free Energy 0.393797 Eh
Sum of electronic and zero-point Energies -1715.545276 Eh
Sum of electronic and thermal Energies -1715.511234 Eh
Sum of electronic and thermal Enthalpies -1715.510289 Eh
Sum of electronic and thermal Free Energies -1715.612244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2789 -1.4873 -0.9514 2.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8081 -202.7836 -208.5824 4.7937 5.1568 -7.4904

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