GENERAL INFO

Title: /110 110_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476393
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H31BN3O2
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: -1461.72339977 Eh

Spin

S^2

S**2 before annihilation = 0.7878

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4924 -0.2576 1.6350 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7885 -204.0632 -198.0467 -5.1338 1.2024 0.0511

JOB |

Energies

Energy Value Units
SCF Done: -1461.72339977 Eh
Zero-point correction 0.548098 Eh
Thermal correction to Energy 0.579540 Eh
Thermal correction to Enthalpy 0.580484 Eh
Thermal correction to Gibbs Free Energy 0.480677 Eh
Sum of electronic and zero-point Energies -1461.175302 Eh
Sum of electronic and thermal Energies -1461.143860 Eh
Sum of electronic and thermal Enthalpies -1461.142916 Eh
Sum of electronic and thermal Free Energies -1461.242723 Eh

Spin

S^2

S**2 before annihilation = 0.7878

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4924 -0.2576 1.6350 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7885 -204.0632 -198.0467 -5.1338 1.2024 0.0511

JOB |

Energies

Energy Value Units
SCF Done: -1463.28267742 Eh

Energy Value Units
HF -1463.2826774 Eh

Spin

S^2

S**2 before annihilation = 0.7875

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5725 -0.4522 1.4209 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5320 -205.5262 -199.1405 -5.5973 1.2283 -0.2098

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