GENERAL INFO

Title: /60 60_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475287
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H34BN2O4
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: -1292.74762642 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9903 -0.9225 1.3432 7.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4023 -171.3115 -182.1883 0.4791 -7.5668 10.2734

JOB |

Energies

Energy Value Units
SCF Done: -1292.74762642 Eh
Zero-point correction 0.536603 Eh
Thermal correction to Energy 0.568644 Eh
Thermal correction to Enthalpy 0.569588 Eh
Thermal correction to Gibbs Free Energy 0.471387 Eh
Sum of electronic and zero-point Energies -1292.211023 Eh
Sum of electronic and thermal Energies -1292.178982 Eh
Sum of electronic and thermal Enthalpies -1292.178038 Eh
Sum of electronic and thermal Free Energies -1292.276239 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9903 -0.9225 1.3432 7.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4023 -171.3115 -182.1883 0.4791 -7.5668 10.2734

JOB |

Energies

Energy Value Units
SCF Done: -1294.15479872 Eh

Energy Value Units
HF -1294.1547987 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9407 -0.9913 1.4650 7.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0458 -173.5866 -183.4614 0.3121 -7.9586 10.2749

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