GENERAL INFO

Title: /77 77_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475645
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H32B3N6O2
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: -1295.58282279 Eh

Spin

S^2

S**2 before annihilation = 0.7726

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5890 0.8578 1.3611 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0645 -164.4697 -181.2864 -7.1497 -14.5246 -5.1485

JOB |

Energies

Energy Value Units
SCF Done: -1295.58282279 Eh
Zero-point correction 0.517588 Eh
Thermal correction to Energy 0.547889 Eh
Thermal correction to Enthalpy 0.548833 Eh
Thermal correction to Gibbs Free Energy 0.458329 Eh
Sum of electronic and zero-point Energies -1295.065235 Eh
Sum of electronic and thermal Energies -1295.034934 Eh
Sum of electronic and thermal Enthalpies -1295.033990 Eh
Sum of electronic and thermal Free Energies -1295.124494 Eh

Spin

S^2

S**2 before annihilation = 0.7726

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5890 0.8578 1.3611 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0644 -164.4697 -181.2864 -7.1497 -14.5246 -5.1485

JOB |

Energies

Energy Value Units
SCF Done: -1296.97858745 Eh

Energy Value Units
HF -1296.9785875 Eh

Spin

S^2

S**2 before annihilation = 0.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8938 0.9789 1.4632 4.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7094 -165.3661 -182.2872 -7.5206 -14.9504 -5.2523

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