GENERAL INFO

Title: /69 69_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475469
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BN2O2
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: -791.378880416 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0497 -1.2433 -1.4063 5.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6554 -116.6603 -102.3370 -2.2117 -2.0205 -1.2151

JOB |

Energies

Energy Value Units
SCF Done: -791.378880416 Eh
Zero-point correction 0.320514 Eh
Thermal correction to Energy 0.337995 Eh
Thermal correction to Enthalpy 0.338939 Eh
Thermal correction to Gibbs Free Energy 0.274752 Eh
Sum of electronic and zero-point Energies -791.058367 Eh
Sum of electronic and thermal Energies -791.040886 Eh
Sum of electronic and thermal Enthalpies -791.039942 Eh
Sum of electronic and thermal Free Energies -791.104129 Eh

Spin

S^2

S**2 before annihilation = 0.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0497 -1.2433 -1.4063 5.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6554 -116.6602 -102.3370 -2.2117 -2.0205 -1.2151

JOB |

Energies

Energy Value Units
SCF Done: -792.238913553 Eh

Energy Value Units
HF -792.2389136 Eh

Spin

S^2

S**2 before annihilation = 0.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0640 -1.4425 -1.3975 5.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2868 -117.9625 -102.7990 -1.9340 -1.8918 -1.1950

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