GENERAL INFO

Title: ts12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337409
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C20H26BN2O3Na
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: -1297.66366598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4267 -0.4681 -0.6501 3.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0674 -151.1209 -136.0427 -3.8530 2.4807 24.3963

JOB |

Energies

Energy Value Units
SCF Done: -1297.66366598 Eh
Zero-point correction 0.422973 Eh
Thermal correction to Energy 0.452895 Eh
Thermal correction to Enthalpy 0.453839 Eh
Thermal correction to Gibbs Free Energy 0.359057 Eh
Sum of electronic and zero-point Energies -1297.240693 Eh
Sum of electronic and thermal Energies -1297.210771 Eh
Sum of electronic and thermal Enthalpies -1297.209827 Eh
Sum of electronic and thermal Free Energies -1297.304609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4267 -0.4681 -0.6501 3.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0674 -151.1209 -136.0427 -3.8530 2.4806 24.3963

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