GENERAL INFO

Title: /79 79_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475688
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H23BN3O2
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: -847.902040515 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7238 -3.5403 1.1425 6.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8859 -104.2268 -110.9954 -0.3786 6.6441 -1.8365

JOB |

Energies

Energy Value Units
SCF Done: -847.902040515 Eh
Zero-point correction 0.358451 Eh
Thermal correction to Energy 0.379643 Eh
Thermal correction to Enthalpy 0.380587 Eh
Thermal correction to Gibbs Free Energy 0.308125 Eh
Sum of electronic and zero-point Energies -847.543589 Eh
Sum of electronic and thermal Energies -847.522398 Eh
Sum of electronic and thermal Enthalpies -847.521453 Eh
Sum of electronic and thermal Free Energies -847.593916 Eh

Spin

S^2

S**2 before annihilation = 0.7864

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7238 -3.5403 1.1425 6.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8859 -104.2268 -110.9954 -0.3786 6.6441 -1.8365

JOB |

Energies

Energy Value Units
SCF Done: -848.828133714 Eh

Energy Value Units
HF -848.8281337 Eh

Spin

S^2

S**2 before annihilation = 0.7833

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2584 -3.7695 1.1193 7.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3503 -104.7453 -111.9156 0.4079 6.8304 -1.9971

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