GENERAL INFO

Title: /22 22_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474374
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H20BN4
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: -940.785262076 Eh

Spin

S^2

S**2 before annihilation = 0.7689

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0350 -0.9967 -0.5400 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3931 -129.4803 -138.9831 -0.2059 -1.4879 2.5769

JOB |

Energies

Energy Value Units
SCF Done: -940.785262076 Eh
Zero-point correction 0.351155 Eh
Thermal correction to Energy 0.370999 Eh
Thermal correction to Enthalpy 0.371944 Eh
Thermal correction to Gibbs Free Energy 0.300808 Eh
Sum of electronic and zero-point Energies -940.434107 Eh
Sum of electronic and thermal Energies -940.414263 Eh
Sum of electronic and thermal Enthalpies -940.413319 Eh
Sum of electronic and thermal Free Energies -940.484454 Eh

Spin

S^2

S**2 before annihilation = 0.7689

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0350 -0.9967 -0.5400 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3930 -129.4803 -138.9831 -0.2059 -1.4880 2.5769

JOB |

Energies

Energy Value Units
SCF Done: -941.785024412 Eh

Energy Value Units
HF -941.7850244 Eh

Spin

S^2

S**2 before annihilation = 0.7678

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2118 -0.8989 -0.6703 2.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1392 -130.1416 -140.2955 -0.2372 -1.5471 2.9728

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