GENERAL INFO

Title: ts16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337405
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C18H22BN2O2Na
Calculation type: Geometry optimization TS
Method(s): RMN15
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: -1144.12510466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9658 -11.3418 -3.3550 12.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5058 -91.8539 -154.8561 -3.8327 -7.2440 30.3111

JOB |

Energies

Energy Value Units
SCF Done: -1144.12510466 Eh
Zero-point correction 0.364368 Eh
Thermal correction to Energy 0.388487 Eh
Thermal correction to Enthalpy 0.389431 Eh
Thermal correction to Gibbs Free Energy 0.309156 Eh
Sum of electronic and zero-point Energies -1143.760737 Eh
Sum of electronic and thermal Energies -1143.736618 Eh
Sum of electronic and thermal Enthalpies -1143.735674 Eh
Sum of electronic and thermal Free Energies -1143.815949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9658 -11.3418 -3.3550 12.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5058 -91.8538 -154.8561 -3.8327 -7.2440 30.3111

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