GENERAL INFO

Title: /142 142_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477085
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H42BN2
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

JOB |

Energies

Energy Value Units
SCF Done: -1491.80201311 Eh

Spin

S^2

S**2 before annihilation = 0.7694

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8775 -0.3865 1.0759 8.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0828 -223.4288 -218.8216 0.4231 1.3564 -5.6299

JOB |

Energies

Energy Value Units
SCF Done: -1491.80201311 Eh
Zero-point correction 0.686088 Eh
Thermal correction to Energy 0.724233 Eh
Thermal correction to Enthalpy 0.725177 Eh
Thermal correction to Gibbs Free Energy 0.614211 Eh
Sum of electronic and zero-point Energies -1491.115925 Eh
Sum of electronic and thermal Energies -1491.077780 Eh
Sum of electronic and thermal Enthalpies -1491.076836 Eh
Sum of electronic and thermal Free Energies -1491.187802 Eh

Spin

S^2

S**2 before annihilation = 0.7694

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8775 -0.3865 1.0759 8.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0829 -223.4288 -218.8217 0.4231 1.3564 -5.6299

JOB |

Energies

Energy Value Units
SCF Done: -1493.37156273 Eh

Energy Value Units
HF -1493.3715627 Eh

Spin

S^2

S**2 before annihilation = 0.7670

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8101 -0.2446 0.6523 8.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4706 -224.7835 -221.1968 0.3543 0.6207 -5.4031

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