GENERAL INFO

Title: /107 107_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476323
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H29BN3O3
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: -1345.35090933 Eh

Spin

S^2

S**2 before annihilation = 0.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7839 -2.7698 2.8189 5.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3245 -192.2095 -180.6921 -8.0800 -2.4807 -1.5517

JOB |

Energies

Energy Value Units
SCF Done: -1345.35090933 Eh
Zero-point correction 0.498483 Eh
Thermal correction to Energy 0.527498 Eh
Thermal correction to Enthalpy 0.528442 Eh
Thermal correction to Gibbs Free Energy 0.435246 Eh
Sum of electronic and zero-point Energies -1344.852426 Eh
Sum of electronic and thermal Energies -1344.823412 Eh
Sum of electronic and thermal Enthalpies -1344.822467 Eh
Sum of electronic and thermal Free Energies -1344.915663 Eh

Spin

S^2

S**2 before annihilation = 0.7757

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7839 -2.7698 2.8189 5.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3245 -192.2095 -180.6921 -8.0800 -2.4807 -1.5517

JOB |

Energies

Energy Value Units
SCF Done: -1346.80291184 Eh

Energy Value Units
HF -1346.8029118 Eh

Spin

S^2

S**2 before annihilation = 0.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8298 -2.9842 2.7528 5.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7592 -194.0480 -181.3394 -8.3146 -2.6529 -1.2757

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