GENERAL INFO

Title: IM1c-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328940
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C57H62O9Rh2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -3102.44870821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4312 6.8299 5.7314 9.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.6311 -363.0277 -425.4016 4.4588 5.9167 10.8183

JOB |

Energies

Energy Value Units
SCF Done: -3102.44870821 Eh
Zero-point correction 1.074725 Eh
Thermal correction to Energy 1.143186 Eh
Thermal correction to Enthalpy 1.144130 Eh
Thermal correction to Gibbs Free Energy 0.967772 Eh
Sum of electronic and zero-point Energies -3101.373983 Eh
Sum of electronic and thermal Energies -3101.305522 Eh
Sum of electronic and thermal Enthalpies -3101.304578 Eh
Sum of electronic and thermal Free Energies -3101.480936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4312 6.8300 5.7314 9.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.6311 -363.0277 -425.4016 4.4588 5.9167 10.8183

Report data Creative Commons License
This HTML file Creative Commons License