GENERAL INFO

Title: /108 108_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476357
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H29BN3O4
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: -1420.48522574 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8816 -5.4956 4.3514 7.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0249 -169.3336 -189.6975 -4.6343 -0.0083 9.7424

JOB |

Energies

Energy Value Units
SCF Done: -1420.48522574 Eh
Zero-point correction 0.498976 Eh
Thermal correction to Energy 0.530211 Eh
Thermal correction to Enthalpy 0.531155 Eh
Thermal correction to Gibbs Free Energy 0.434112 Eh
Sum of electronic and zero-point Energies -1419.986249 Eh
Sum of electronic and thermal Energies -1419.955015 Eh
Sum of electronic and thermal Enthalpies -1419.954071 Eh
Sum of electronic and thermal Free Energies -1420.051114 Eh

Spin

S^2

S**2 before annihilation = 0.7612

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8816 -5.4956 4.3514 7.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0249 -169.3336 -189.6975 -4.6343 -0.0083 9.7424

JOB |

Energies

Energy Value Units
SCF Done: -1422.02524081 Eh

Energy Value Units
HF -1422.0252408 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8985 -5.5361 4.2518 7.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1576 -170.9353 -191.6885 -3.8801 0.4864 10.0081

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