GENERAL INFO

Title: /127 127_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476777
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C6H15BN3
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: -426.236423264 Eh

Spin

S^2

S**2 before annihilation = 0.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6324 -6.2679 -0.9035 7.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4557 -71.8601 -56.7503 8.4764 1.8316 2.1574

JOB |

Energies

Energy Value Units
SCF Done: -426.236423264 Eh
Zero-point correction 0.210127 Eh
Thermal correction to Energy 0.221922 Eh
Thermal correction to Enthalpy 0.222866 Eh
Thermal correction to Gibbs Free Energy 0.170157 Eh
Sum of electronic and zero-point Energies -426.026296 Eh
Sum of electronic and thermal Energies -426.014501 Eh
Sum of electronic and thermal Enthalpies -426.013557 Eh
Sum of electronic and thermal Free Energies -426.066266 Eh

Spin

S^2

S**2 before annihilation = 0.7654

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6324 -6.2679 -0.9035 7.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4557 -71.8601 -56.7503 8.4764 1.8316 2.1574

JOB |

Energies

Energy Value Units
SCF Done: -426.701571635 Eh

Energy Value Units
HF -426.7015716 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6526 -6.1179 -0.8875 7.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3816 -72.2333 -57.2501 8.5245 1.7620 2.1291

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