GENERAL INFO

Title: TS3c-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328968
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: -3063.20805790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6733 -0.0207 -2.8219 7.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.6809 -373.6034 -363.2759 3.1579 -2.9775 1.8440

JOB |

Energies

Energy Value Units
SCF Done: -3063.20805790 Eh
Zero-point correction 1.036603 Eh
Thermal correction to Energy 1.104955 Eh
Thermal correction to Enthalpy 1.105900 Eh
Thermal correction to Gibbs Free Energy 0.927383 Eh
Sum of electronic and zero-point Energies -3062.171455 Eh
Sum of electronic and thermal Energies -3062.103102 Eh
Sum of electronic and thermal Enthalpies -3062.102158 Eh
Sum of electronic and thermal Free Energies -3062.280675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6733 -0.0207 -2.8219 7.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-406.6809 -373.6034 -363.2759 3.1579 -2.9775 1.8440

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