GENERAL INFO

Title: TS4c-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328967
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: -3063.21144308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5617 -5.4593 -1.3644 7.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.5152 -363.2105 -372.0463 -11.1429 2.6025 2.9896

JOB |

Energies

Energy Value Units
SCF Done: -3063.21144308 Eh
Zero-point correction 1.037155 Eh
Thermal correction to Energy 1.105433 Eh
Thermal correction to Enthalpy 1.106378 Eh
Thermal correction to Gibbs Free Energy 0.929010 Eh
Sum of electronic and zero-point Energies -3062.174288 Eh
Sum of electronic and thermal Energies -3062.106010 Eh
Sum of electronic and thermal Enthalpies -3062.105066 Eh
Sum of electronic and thermal Free Energies -3062.282433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5617 -5.4593 -1.3644 7.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.5152 -363.2104 -372.0463 -11.1429 2.6025 2.9896

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