GENERAL INFO

Title: /TA_TT_energy_study Bach_iPr_TT_TS1_Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216508
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C21H28O10Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -1788.59038386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4975 3.0152 2.8827 6.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6803 -191.3707 -214.1166 -2.4945 11.3445 5.3599

JOB |

Energies

Energy Value Units
SCF Done: -1788.59038386 Eh
Zero-point correction 0.470814 Eh
Thermal correction to Energy 0.508534 Eh
Thermal correction to Enthalpy 0.509478 Eh
Thermal correction to Gibbs Free Energy 0.398679 Eh
Sum of electronic and zero-point Energies -1788.119570 Eh
Sum of electronic and thermal Energies -1788.081850 Eh
Sum of electronic and thermal Enthalpies -1788.080906 Eh
Sum of electronic and thermal Free Energies -1788.191705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4976 3.0153 2.8827 6.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6803 -191.3707 -214.1166 -2.4945 11.3445 5.3599

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