GENERAL INFO

Title: /14 14_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474202
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BN4O
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: -747.041263962 Eh

Spin

S^2

S**2 before annihilation = 0.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9322 4.4274 -0.1033 8.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9033 -108.0230 -98.0551 -8.8315 1.3870 4.8772

JOB |

Energies

Energy Value Units
SCF Done: -747.041263962 Eh
Zero-point correction 0.266245 Eh
Thermal correction to Energy 0.282833 Eh
Thermal correction to Enthalpy 0.283778 Eh
Thermal correction to Gibbs Free Energy 0.218904 Eh
Sum of electronic and zero-point Energies -746.775019 Eh
Sum of electronic and thermal Energies -746.758430 Eh
Sum of electronic and thermal Enthalpies -746.757486 Eh
Sum of electronic and thermal Free Energies -746.822360 Eh

Spin

S^2

S**2 before annihilation = 0.7721

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9322 4.4274 -0.1033 8.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9033 -108.0230 -98.0551 -8.8315 1.3870 4.8772

JOB |

Energies

Energy Value Units
SCF Done: -747.856115501 Eh

Energy Value Units
HF -747.8561155 Eh

Spin

S^2

S**2 before annihilation = 0.7716

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1136 4.4622 -0.1057 8.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6516 -109.1994 -98.4558 -9.0901 1.3710 5.2764

Report data Creative Commons License
This HTML file Creative Commons License