GENERAL INFO

Title: /27 27_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474470
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H16BN4O2
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: -1050.63708972 Eh

Spin

S^2

S**2 before annihilation = 0.7817

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2053 -0.3925 -0.9363 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7932 -133.6214 -141.8441 -8.1596 10.0960 5.3032

JOB |

Energies

Energy Value Units
SCF Done: -1050.63708972 Eh
Zero-point correction 0.314461 Eh
Thermal correction to Energy 0.334445 Eh
Thermal correction to Enthalpy 0.335389 Eh
Thermal correction to Gibbs Free Energy 0.263966 Eh
Sum of electronic and zero-point Energies -1050.322629 Eh
Sum of electronic and thermal Energies -1050.302645 Eh
Sum of electronic and thermal Enthalpies -1050.301701 Eh
Sum of electronic and thermal Free Energies -1050.373124 Eh

Spin

S^2

S**2 before annihilation = 0.7817

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2053 -0.3925 -0.9363 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7932 -133.6214 -141.8441 -8.1596 10.0960 5.3032

JOB |

Energies

Energy Value Units
SCF Done: -1051.77234131 Eh

Energy Value Units
HF -1051.7723413 Eh

Spin

S^2

S**2 before annihilation = 0.7813

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1764 -0.2471 -0.9949 4.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8750 -134.1957 -143.0854 -8.8931 10.3992 5.5907

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