GENERAL INFO

Title: TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293540
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C38H19BF16O2
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: -3228.73183611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0220 0.7850 1.7839 3.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.9281 -315.0230 -314.0799 2.6279 -6.8559 -4.6790

JOB |

Energies

Energy Value Units
SCF Done: -3228.73183611 Eh
Zero-point correction 0.501927 Eh
Thermal correction to Energy 0.552057 Eh
Thermal correction to Enthalpy 0.553001 Eh
Thermal correction to Gibbs Free Energy 0.417071 Eh
Sum of electronic and zero-point Energies -3228.229909 Eh
Sum of electronic and thermal Energies -3228.179779 Eh
Sum of electronic and thermal Enthalpies -3228.178835 Eh
Sum of electronic and thermal Free Energies -3228.314766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0220 0.7850 1.7839 3.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.9281 -315.0231 -314.0799 2.6279 -6.8559 -4.6791

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