GENERAL INFO

Title: TS6_1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293537
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C46H37BF16O4Si
Calculation type: Geometry optimization TS
Method(s): RwB97XD
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: -3983.88291201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9844 -3.1278 -5.3147 19.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.4476 -381.8707 -382.2688 -25.8938 -27.5873 16.2091

JOB |

Energies

Energy Value Units
SCF Done: -3983.88291201 Eh
Zero-point correction 0.756361 Eh
Thermal correction to Energy 0.822485 Eh
Thermal correction to Enthalpy 0.823429 Eh
Thermal correction to Gibbs Free Energy 0.654770 Eh
Sum of electronic and zero-point Energies -3983.126551 Eh
Sum of electronic and thermal Energies -3983.060427 Eh
Sum of electronic and thermal Enthalpies -3983.059483 Eh
Sum of electronic and thermal Free Energies -3983.228142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9844 -3.1278 -5.3147 19.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.4476 -381.8708 -382.2688 -25.8938 -27.5873 16.2091

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