GENERAL INFO

Title: J_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216094
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: -1637.46856284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9547 0.7908 -2.1183 3.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9091 -192.7841 -184.9642 -14.2156 1.6306 -3.5843

JOB |

Energies

Energy Value Units
SCF Done: -1637.46856284 Eh
Zero-point correction 0.412062 Eh
Thermal correction to Energy 0.446670 Eh
Thermal correction to Enthalpy 0.447615 Eh
Thermal correction to Gibbs Free Energy 0.343444 Eh
Sum of electronic and zero-point Energies -1637.056501 Eh
Sum of electronic and thermal Energies -1637.021892 Eh
Sum of electronic and thermal Enthalpies -1637.020948 Eh
Sum of electronic and thermal Free Energies -1637.125119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9547 0.7908 -2.1183 3.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9092 -192.7841 -184.9641 -14.2156 1.6306 -3.5843

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