GENERAL INFO

Title: /129 129_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476809
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H37BN3
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: -1429.26163617 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4111 0.7344 4.1288 4.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9935 -202.9662 -221.9378 4.4344 -4.3137 -3.8519

JOB |

Energies

Energy Value Units
SCF Done: -1429.26163617 Eh
Zero-point correction 0.619201 Eh
Thermal correction to Energy 0.652217 Eh
Thermal correction to Enthalpy 0.653161 Eh
Thermal correction to Gibbs Free Energy 0.548892 Eh
Sum of electronic and zero-point Energies -1428.642435 Eh
Sum of electronic and thermal Energies -1428.609419 Eh
Sum of electronic and thermal Enthalpies -1428.608475 Eh
Sum of electronic and thermal Free Energies -1428.712744 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4111 0.7344 4.1288 4.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9935 -202.9662 -221.9378 4.4344 -4.3137 -3.8519

JOB |

Energies

Energy Value Units
SCF Done: -1430.76881969 Eh

Energy Value Units
HF -1430.7688197 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4926 0.8284 4.0867 4.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0445 -204.3871 -222.9053 4.3183 -4.3780 -4.0819

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