GENERAL INFO

Title: /109 109_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476365
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H29BN3O5
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: -1381.45817021 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3622 5.5614 1.7527 5.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5895 -180.0015 -178.8550 -12.2318 -2.0680 -2.1599

JOB |

Energies

Energy Value Units
SCF Done: -1381.45817021 Eh
Zero-point correction 0.487601 Eh
Thermal correction to Energy 0.515970 Eh
Thermal correction to Enthalpy 0.516914 Eh
Thermal correction to Gibbs Free Energy 0.428220 Eh
Sum of electronic and zero-point Energies -1380.970570 Eh
Sum of electronic and thermal Energies -1380.942200 Eh
Sum of electronic and thermal Enthalpies -1380.941256 Eh
Sum of electronic and thermal Free Energies -1381.029951 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3622 5.5614 1.7527 5.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5895 -180.0015 -178.8550 -12.2318 -2.0680 -2.1599

JOB |

Energies

Energy Value Units
SCF Done: -1382.96712031 Eh

Energy Value Units
HF -1382.9671203 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4658 5.7598 1.6401 6.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8224 -181.0164 -180.1114 -12.6421 -2.4262 -2.6113

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