GENERAL INFO

Title: /47 47_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474955
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BN2O4
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: -1057.06594391 Eh

Spin

S^2

S**2 before annihilation = 0.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3080 7.6655 -0.5692 8.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0764 -111.1839 -138.7153 2.2753 8.1084 1.1397

JOB |

Energies

Energy Value Units
SCF Done: -1057.06594391 Eh
Zero-point correction 0.365943 Eh
Thermal correction to Energy 0.389658 Eh
Thermal correction to Enthalpy 0.390602 Eh
Thermal correction to Gibbs Free Energy 0.309649 Eh
Sum of electronic and zero-point Energies -1056.700001 Eh
Sum of electronic and thermal Energies -1056.676286 Eh
Sum of electronic and thermal Enthalpies -1056.675342 Eh
Sum of electronic and thermal Free Energies -1056.756295 Eh

Spin

S^2

S**2 before annihilation = 0.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3080 7.6655 -0.5692 8.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0763 -111.1839 -138.7153 2.2753 8.1084 1.1397

JOB |

Energies

Energy Value Units
SCF Done: -1058.22599158 Eh

Energy Value Units
HF -1058.2259916 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4577 7.5824 -0.6313 7.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3345 -112.8264 -139.3313 2.3912 8.1469 1.2072

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