GENERAL INFO

Title: /141 141_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477065
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H22BN2O4
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: -1209.32227377 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8000 -2.9260 1.5158 5.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7161 -142.0922 -162.4095 -0.0450 -9.2145 -4.5686

JOB |

Energies

Energy Value Units
SCF Done: -1209.32227377 Eh
Zero-point correction 0.389379 Eh
Thermal correction to Energy 0.414594 Eh
Thermal correction to Enthalpy 0.415538 Eh
Thermal correction to Gibbs Free Energy 0.330742 Eh
Sum of electronic and zero-point Energies -1208.932895 Eh
Sum of electronic and thermal Energies -1208.907680 Eh
Sum of electronic and thermal Enthalpies -1208.906736 Eh
Sum of electronic and thermal Free Energies -1208.991532 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8000 -2.9260 1.5159 5.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7161 -142.0922 -162.4095 -0.0450 -9.2145 -4.5686

JOB |

Energies

Energy Value Units
SCF Done: -1210.63789651 Eh

Energy Value Units
HF -1210.6378965 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8607 -2.8046 1.2319 4.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1305 -142.6721 -163.5837 -0.4285 -8.8268 -4.6596

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