GENERAL INFO

Title: /model_system IM_H-trans-chair-in-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315465
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C15H18O10Rh2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1553.82026895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3375 -3.5415 -0.6585 10.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1634 -165.6819 -170.0201 16.5920 4.0187 -4.5602

JOB |

Energies

Energy Value Units
SCF Done: -1553.82026895 Eh
Zero-point correction 0.326238 Eh
Thermal correction to Energy 0.356049 Eh
Thermal correction to Enthalpy 0.356993 Eh
Thermal correction to Gibbs Free Energy 0.265092 Eh
Sum of electronic and zero-point Energies -1553.494031 Eh
Sum of electronic and thermal Energies -1553.464220 Eh
Sum of electronic and thermal Enthalpies -1553.463276 Eh
Sum of electronic and thermal Free Energies -1553.555177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3375 -3.5415 -0.6584 10.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1635 -165.6819 -170.0201 16.5919 4.0186 -4.5602

Report data Creative Commons License
This HTML file Creative Commons License