GENERAL INFO

Title: /141 141_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477056
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H23BN3
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: -887.851430364 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 -1.0277 4.9058 5.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5936 -119.6788 -142.0136 1.3360 -1.1778 -4.9517

JOB |

Energies

Energy Value Units
SCF Done: -887.851430364 Eh
Zero-point correction 0.373130 Eh
Thermal correction to Energy 0.393904 Eh
Thermal correction to Enthalpy 0.394848 Eh
Thermal correction to Gibbs Free Energy 0.321573 Eh
Sum of electronic and zero-point Energies -887.478301 Eh
Sum of electronic and thermal Energies -887.457526 Eh
Sum of electronic and thermal Enthalpies -887.456582 Eh
Sum of electronic and thermal Free Energies -887.529857 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 -1.0277 4.9058 5.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5936 -119.6788 -142.0136 1.3360 -1.1778 -4.9517

JOB |

Energies

Energy Value Units
SCF Done: -888.794306695 Eh

Energy Value Units
HF -888.7943067 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1666 -1.1922 4.6850 4.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0416 -121.0256 -142.8375 1.3110 -1.2052 -5.0633

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