GENERAL INFO

Title: TS2c-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328960
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C57H62O9Rh2
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: -3102.43654058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5295 -1.8422 0.3707 5.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.4034 -384.4948 -373.5798 -1.0652 10.6434 -7.8195

JOB |

Energies

Energy Value Units
SCF Done: -3102.43654058 Eh
Zero-point correction 1.064688 Eh
Thermal correction to Energy 1.134720 Eh
Thermal correction to Enthalpy 1.135664 Eh
Thermal correction to Gibbs Free Energy 0.955201 Eh
Sum of electronic and zero-point Energies -3101.371852 Eh
Sum of electronic and thermal Energies -3101.301820 Eh
Sum of electronic and thermal Enthalpies -3101.300876 Eh
Sum of electronic and thermal Free Energies -3101.481340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5295 -1.8422 0.3707 5.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.4034 -384.4948 -373.5798 -1.0652 10.6434 -7.8195

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