GENERAL INFO

Title: /73 73_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475580
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H25B2N4O2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1271.21407076 Eh

Spin

S^2

S**2 before annihilation = 0.7711

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1675 2.1714 6.5888 8.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5623 -168.5686 -168.2409 -7.1643 1.5267 1.3919

JOB |

Energies

Energy Value Units
SCF Done: -1271.21407076 Eh
Zero-point correction 0.448841 Eh
Thermal correction to Energy 0.475979 Eh
Thermal correction to Enthalpy 0.476923 Eh
Thermal correction to Gibbs Free Energy 0.388697 Eh
Sum of electronic and zero-point Energies -1270.765230 Eh
Sum of electronic and thermal Energies -1270.738092 Eh
Sum of electronic and thermal Enthalpies -1270.737148 Eh
Sum of electronic and thermal Free Energies -1270.825374 Eh

Spin

S^2

S**2 before annihilation = 0.7711

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1675 2.1714 6.5888 8.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5623 -168.5686 -168.2409 -7.1643 1.5267 1.3919

JOB |

Energies

Energy Value Units
SCF Done: -1272.58376822 Eh

Energy Value Units
HF -1272.5837682 Eh

Spin

S^2

S**2 before annihilation = 0.7709

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2105 2.3011 6.2888 7.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3962 -169.9135 -169.6314 -5.9489 1.2811 1.0506

Report data Creative Commons License
This HTML file Creative Commons License