GENERAL INFO

Title: /113 113_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476460
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H18BN4
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: -520.795902903 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9180 -1.6339 -3.8523 4.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8698 -63.5386 -87.8905 -3.6026 0.0759 3.5243

JOB |

Energies

Energy Value Units
SCF Done: -520.795902903 Eh
Zero-point correction 0.254837 Eh
Thermal correction to Energy 0.269761 Eh
Thermal correction to Enthalpy 0.270705 Eh
Thermal correction to Gibbs Free Energy 0.211599 Eh
Sum of electronic and zero-point Energies -520.541066 Eh
Sum of electronic and thermal Energies -520.526142 Eh
Sum of electronic and thermal Enthalpies -520.525198 Eh
Sum of electronic and thermal Free Energies -520.584304 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9180 -1.6339 -3.8523 4.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8698 -63.5386 -87.8905 -3.6026 0.0760 3.5243

JOB |

Energies

Energy Value Units
SCF Done: -521.363545376 Eh

Energy Value Units
HF -521.3635454 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9617 -1.6378 -3.7503 4.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7580 -64.2708 -88.3952 -3.6645 0.0723 3.6000

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