GENERAL INFO

Title: /75 75_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475623
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H32BN2O2
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: -1103.13992610 Eh

Spin

S^2

S**2 before annihilation = 0.7718

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9111 -3.4023 1.7868 3.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5498 -148.3644 -154.7414 7.4146 13.5499 -0.3191

JOB |

Energies

Energy Value Units
SCF Done: -1103.13992610 Eh
Zero-point correction 0.502365 Eh
Thermal correction to Energy 0.529555 Eh
Thermal correction to Enthalpy 0.530499 Eh
Thermal correction to Gibbs Free Energy 0.445312 Eh
Sum of electronic and zero-point Energies -1102.637561 Eh
Sum of electronic and thermal Energies -1102.610371 Eh
Sum of electronic and thermal Enthalpies -1102.609427 Eh
Sum of electronic and thermal Free Energies -1102.694614 Eh

Spin

S^2

S**2 before annihilation = 0.7718

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9111 -3.4023 1.7868 3.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5498 -148.3644 -154.7414 7.4145 13.5499 -0.3191

JOB |

Energies

Energy Value Units
SCF Done: -1104.33156474 Eh

Energy Value Units
HF -1104.3315647 Eh

Spin

S^2

S**2 before annihilation = 0.7715

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2377 -3.3056 1.8749 3.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8310 -149.4366 -155.9543 7.1973 13.9006 -0.3166

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