GENERAL INFO

Title: TS6_1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293536
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: -3983.87491793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9874 -5.0767 -6.4261 18.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.7420 -383.8189 -380.7294 -16.2604 -26.7299 4.6886

JOB |

Energies

Energy Value Units
SCF Done: -3983.87491793 Eh
Zero-point correction 0.755725 Eh
Thermal correction to Energy 0.822380 Eh
Thermal correction to Enthalpy 0.823324 Eh
Thermal correction to Gibbs Free Energy 0.650346 Eh
Sum of electronic and zero-point Energies -3983.119193 Eh
Sum of electronic and thermal Energies -3983.052538 Eh
Sum of electronic and thermal Enthalpies -3983.051594 Eh
Sum of electronic and thermal Free Energies -3983.224572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.9874 -5.0767 -6.4261 18.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.7420 -383.8189 -380.7294 -16.2604 -26.7299 4.6886

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