GENERAL INFO

Title: /28 28_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474491
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H18BN2O2
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: -1018.59644657 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0327 4.5812 -1.3563 4.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5450 -109.3449 -144.2229 3.3057 3.0852 -6.4994

JOB |

Energies

Energy Value Units
SCF Done: -1018.59644657 Eh
Zero-point correction 0.338520 Eh
Thermal correction to Energy 0.358553 Eh
Thermal correction to Enthalpy 0.359497 Eh
Thermal correction to Gibbs Free Energy 0.289217 Eh
Sum of electronic and zero-point Energies -1018.257926 Eh
Sum of electronic and thermal Energies -1018.237894 Eh
Sum of electronic and thermal Enthalpies -1018.236950 Eh
Sum of electronic and thermal Free Energies -1018.307230 Eh

Spin

S^2

S**2 before annihilation = 0.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0327 4.5812 -1.3563 4.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5450 -109.3449 -144.2230 3.3057 3.0852 -6.4994

JOB |

Energies

Energy Value Units
SCF Done: -1019.69015804 Eh

Energy Value Units
HF -1019.690158 Eh

Spin

S^2

S**2 before annihilation = 0.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8424 4.4957 -1.3133 4.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8141 -110.1211 -145.1529 3.0034 3.3022 -6.3665

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