GENERAL INFO

Title: /95 95_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476063
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO5
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: -925.849617779 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8137 0.7610 6.7425 9.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5298 -115.6620 -118.7268 -1.7339 -2.8506 -1.5616

JOB |

Energies

Energy Value Units
SCF Done: -925.849617779 Eh
Zero-point correction 0.355811 Eh
Thermal correction to Energy 0.375845 Eh
Thermal correction to Enthalpy 0.376789 Eh
Thermal correction to Gibbs Free Energy 0.305388 Eh
Sum of electronic and zero-point Energies -925.493807 Eh
Sum of electronic and thermal Energies -925.473773 Eh
Sum of electronic and thermal Enthalpies -925.472829 Eh
Sum of electronic and thermal Free Energies -925.544230 Eh

Spin

S^2

S**2 before annihilation = 0.7564

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8137 0.7610 6.7425 9.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5297 -115.6620 -118.7268 -1.7339 -2.8506 -1.5616

JOB |

Energies

Energy Value Units
SCF Done: -926.881733867 Eh

Energy Value Units
HF -926.8817339 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7927 0.6787 6.6995 9.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5403 -117.1144 -119.1601 -1.8472 -2.6737 -1.3911

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