GENERAL INFO

Title: /142 142_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477086
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C37H41BNO4
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: -1813.22969833 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4606 -2.9831 1.4353 8.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3111 -242.3576 -259.2585 -5.6214 21.1756 11.8298

JOB |

Energies

Energy Value Units
SCF Done: -1813.22969833 Eh
Zero-point correction 0.700792 Eh
Thermal correction to Energy 0.742620 Eh
Thermal correction to Enthalpy 0.743564 Eh
Thermal correction to Gibbs Free Energy 0.625672 Eh
Sum of electronic and zero-point Energies -1812.528906 Eh
Sum of electronic and thermal Energies -1812.487078 Eh
Sum of electronic and thermal Enthalpies -1812.486134 Eh
Sum of electronic and thermal Free Energies -1812.604026 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4606 -2.9831 1.4353 8.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3110 -242.3574 -259.2583 -5.6214 21.1756 11.8297

JOB |

Energies

Energy Value Units
SCF Done: -1815.17063774 Eh

Energy Value Units
HF -1815.1706377 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3467 -3.1489 1.3437 8.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0517 -244.9620 -260.5372 -5.9344 21.2839 11.7623

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