GENERAL INFO

Title: /38 38_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474731
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BN3O2
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: -921.570660910 Eh

Spin

S^2

S**2 before annihilation = 0.7770

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5160 -3.5727 -0.4738 5.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0965 -125.6148 -132.2794 4.6105 2.5894 7.5959

JOB |

Energies

Energy Value Units
SCF Done: -921.570660910 Eh
Zero-point correction 0.326829 Eh
Thermal correction to Energy 0.345930 Eh
Thermal correction to Enthalpy 0.346874 Eh
Thermal correction to Gibbs Free Energy 0.277749 Eh
Sum of electronic and zero-point Energies -921.243832 Eh
Sum of electronic and thermal Energies -921.224731 Eh
Sum of electronic and thermal Enthalpies -921.223787 Eh
Sum of electronic and thermal Free Energies -921.292912 Eh

Spin

S^2

S**2 before annihilation = 0.7770

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5160 -3.5727 -0.4737 5.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0965 -125.6149 -132.2794 4.6105 2.5894 7.5959

JOB |

Energies

Energy Value Units
SCF Done: -922.570906458 Eh

Energy Value Units
HF -922.5709065 Eh

Spin

S^2

S**2 before annihilation = 0.7765

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5663 -3.7029 -0.2851 5.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2653 -126.5238 -133.0022 4.9036 2.6089 8.2315

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