GENERAL INFO

Title: ts16prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337406
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C20H28BN2O3Na
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: -1298.87025721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1772 -12.4777 -1.1531 15.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9884 -123.4222 -154.7650 -23.3248 -8.7775 28.3428

JOB |

Energies

Energy Value Units
SCF Done: -1298.87025721 Eh
Zero-point correction 0.444434 Eh
Thermal correction to Energy 0.473526 Eh
Thermal correction to Enthalpy 0.474470 Eh
Thermal correction to Gibbs Free Energy 0.383680 Eh
Sum of electronic and zero-point Energies -1298.425823 Eh
Sum of electronic and thermal Energies -1298.396731 Eh
Sum of electronic and thermal Enthalpies -1298.395787 Eh
Sum of electronic and thermal Free Energies -1298.486577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1772 -12.4777 -1.1531 15.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9883 -123.4222 -154.7650 -23.3248 -8.7775 28.3428

Report data Creative Commons License
This HTML file Creative Commons License