GENERAL INFO

Title: /108 108_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476358
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H28BN2O8
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: -1741.94867898 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4730 -7.6486 -1.6281 7.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5377 -209.4002 -216.5713 -7.0936 -4.2990 10.3688

JOB |

Energies

Energy Value Units
SCF Done: -1741.94867898 Eh
Zero-point correction 0.513748 Eh
Thermal correction to Energy 0.549423 Eh
Thermal correction to Enthalpy 0.550367 Eh
Thermal correction to Gibbs Free Energy 0.443396 Eh
Sum of electronic and zero-point Energies -1741.434931 Eh
Sum of electronic and thermal Energies -1741.399256 Eh
Sum of electronic and thermal Enthalpies -1741.398312 Eh
Sum of electronic and thermal Free Energies -1741.505283 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4730 -7.6486 -1.6281 7.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5378 -209.4002 -216.5713 -7.0936 -4.2990 10.3688

JOB |

Energies

Energy Value Units
SCF Done: -1743.85968904 Eh

Energy Value Units
HF -1743.859689 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4365 -7.7208 -1.6329 7.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3686 -211.3125 -218.3235 -7.6811 -4.1783 10.4230

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