GENERAL INFO

Title: /30 30_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474569
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BN3
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: -579.686181810 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4443 3.3501 0.0464 6.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9948 -93.8160 -75.9903 -6.4340 -2.2985 -4.9988

JOB |

Energies

Energy Value Units
SCF Done: -579.686181810 Eh
Zero-point correction 0.259772 Eh
Thermal correction to Energy 0.274677 Eh
Thermal correction to Enthalpy 0.275621 Eh
Thermal correction to Gibbs Free Energy 0.214676 Eh
Sum of electronic and zero-point Energies -579.426410 Eh
Sum of electronic and thermal Energies -579.411505 Eh
Sum of electronic and thermal Enthalpies -579.410561 Eh
Sum of electronic and thermal Free Energies -579.471506 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4443 3.3501 0.0464 6.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9948 -93.8160 -75.9903 -6.4340 -2.2985 -4.9988

JOB |

Energies

Energy Value Units
SCF Done: -580.312468493 Eh

Energy Value Units
HF -580.3124685 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3935 3.2958 0.0392 6.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0216 -94.8560 -76.5534 -6.9237 -2.4492 -5.1607

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