GENERAL INFO

Title: /111 111_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476425
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H29BN3
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: -1234.09692563 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4274 -3.9518 -0.5536 4.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5395 -180.1170 -182.8768 11.8265 2.5625 1.9223

JOB |

Energies

Energy Value Units
SCF Done: -1234.09692563 Eh
Zero-point correction 0.496623 Eh
Thermal correction to Energy 0.524406 Eh
Thermal correction to Enthalpy 0.525350 Eh
Thermal correction to Gibbs Free Energy 0.434666 Eh
Sum of electronic and zero-point Energies -1233.600303 Eh
Sum of electronic and thermal Energies -1233.572520 Eh
Sum of electronic and thermal Enthalpies -1233.571576 Eh
Sum of electronic and thermal Free Energies -1233.662260 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4274 -3.9518 -0.5536 4.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5395 -180.1170 -182.8768 11.8265 2.5625 1.9222

JOB |

Energies

Energy Value Units
SCF Done: -1235.39951240 Eh

Energy Value Units
HF -1235.3995124 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2927 -3.8769 -0.6500 4.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3405 -180.7648 -184.0467 11.6942 2.7620 1.8022

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