GENERAL INFO

Title: 4TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494937
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean: Lin, Audrey
Formula: C3H9B6O6
Calculation type: Geometry optimization TS
Method(s): nosymm m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -720.143204786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 -1.7160 0.1863 1.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6903 -77.5865 -66.0293 -0.1923 0.4252 -3.7913

JOB |

Energies

Energy Value Units
SCF Done: -720.143204786 Eh
Zero-point correction 0.167682 Eh
Thermal correction to Energy 0.180492 Eh
Thermal correction to Enthalpy 0.181436 Eh
Thermal correction to Gibbs Free Energy 0.130339 Eh
Sum of electronic and zero-point Energies -719.975523 Eh
Sum of electronic and thermal Energies -719.962713 Eh
Sum of electronic and thermal Enthalpies -719.961769 Eh
Sum of electronic and thermal Free Energies -720.012866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 -1.7160 0.1863 1.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6903 -77.5865 -66.0293 -0.1923 0.4252 -3.7913

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