GENERAL INFO

Title: TS2a-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328951
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C56H60O9Rh2
Calculation type: Geometry optimization TS
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: -3063.19934763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5653 -2.1260 -2.3658 9.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.5200 -369.5504 -365.0192 -5.7574 -1.4994 2.7416

JOB |

Energies

Energy Value Units
SCF Done: -3063.19934763 Eh
Zero-point correction 1.034827 Eh
Thermal correction to Energy 1.104053 Eh
Thermal correction to Enthalpy 1.104997 Eh
Thermal correction to Gibbs Free Energy 0.922845 Eh
Sum of electronic and zero-point Energies -3062.164521 Eh
Sum of electronic and thermal Energies -3062.095295 Eh
Sum of electronic and thermal Enthalpies -3062.094350 Eh
Sum of electronic and thermal Free Energies -3062.276502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5653 -2.1260 -2.3658 9.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.5200 -369.5504 -365.0191 -5.7574 -1.4994 2.7415

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