GENERAL INFO

Title: /112 112_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476447
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H18BN4
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: -596.954427944 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9406 -6.3401 -3.6558 8.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3135 -97.3278 -83.3307 3.0487 -0.3319 -11.5614

JOB |

Energies

Energy Value Units
SCF Done: -596.954427944 Eh
Zero-point correction 0.268096 Eh
Thermal correction to Energy 0.284652 Eh
Thermal correction to Enthalpy 0.285596 Eh
Thermal correction to Gibbs Free Energy 0.222564 Eh
Sum of electronic and zero-point Energies -596.686332 Eh
Sum of electronic and thermal Energies -596.669776 Eh
Sum of electronic and thermal Enthalpies -596.668832 Eh
Sum of electronic and thermal Free Energies -596.731864 Eh

Spin

S^2

S**2 before annihilation = 0.7608

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9406 -6.3401 -3.6558 8.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3135 -97.3278 -83.3307 3.0487 -0.3319 -11.5614

JOB |

Energies

Energy Value Units
SCF Done: -597.606089664 Eh

Energy Value Units
HF -597.6060897 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0020 -6.4333 -3.5531 8.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2191 -99.0441 -83.9263 3.3688 -0.2638 -11.6377

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