GENERAL INFO

Title: /76 76_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476170
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H36BN2O2
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: -1029.42848459 Eh

Spin

S^2

S**2 before annihilation = 0.7689

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8355 3.3328 1.6826 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2771 -138.9312 -148.0473 9.3291 -14.3723 0.0715

JOB |

Energies

Energy Value Units
SCF Done: -1029.42848459 Eh
Zero-point correction 0.534465 Eh
Thermal correction to Energy 0.562602 Eh
Thermal correction to Enthalpy 0.563546 Eh
Thermal correction to Gibbs Free Energy 0.477305 Eh
Sum of electronic and zero-point Energies -1028.894019 Eh
Sum of electronic and thermal Energies -1028.865883 Eh
Sum of electronic and thermal Enthalpies -1028.864938 Eh
Sum of electronic and thermal Free Energies -1028.951180 Eh

Spin

S^2

S**2 before annihilation = 0.7689

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8355 3.3328 1.6826 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2771 -138.9312 -148.0473 9.3291 -14.3723 0.0716

JOB |

Energies

Energy Value Units
SCF Done: -1030.54669719 Eh

Energy Value Units
HF -1030.5466972 Eh

Spin

S^2

S**2 before annihilation = 0.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1231 3.3041 1.7528 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7312 -140.3451 -149.3229 9.0782 -14.9033 0.1432

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