GENERAL INFO

Title: I_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216095
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C19H24O9Rh2
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: -1637.52732690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9292 -0.9687 -0.5783 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5729 -184.5344 -186.2720 4.7920 7.9335 -4.6133

JOB |

Energies

Energy Value Units
SCF Done: -1637.52732690 Eh
Zero-point correction 0.416241 Eh
Thermal correction to Energy 0.449279 Eh
Thermal correction to Enthalpy 0.450224 Eh
Thermal correction to Gibbs Free Energy 0.350756 Eh
Sum of electronic and zero-point Energies -1637.111086 Eh
Sum of electronic and thermal Energies -1637.078047 Eh
Sum of electronic and thermal Enthalpies -1637.077103 Eh
Sum of electronic and thermal Free Energies -1637.176570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9292 -0.9687 -0.5783 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5729 -184.5344 -186.2720 4.7920 7.9335 -4.6134

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