GENERAL INFO

Title: /44 44_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474877
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BN4
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: -673.117429150 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1319 -1.4243 2.7482 5.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2779 -95.6213 -87.8056 -3.1527 -5.6090 1.9571

JOB |

Energies

Energy Value Units
SCF Done: -673.117429150 Eh
Zero-point correction 0.284369 Eh
Thermal correction to Energy 0.300455 Eh
Thermal correction to Enthalpy 0.301399 Eh
Thermal correction to Gibbs Free Energy 0.238578 Eh
Sum of electronic and zero-point Energies -672.833060 Eh
Sum of electronic and thermal Energies -672.816975 Eh
Sum of electronic and thermal Enthalpies -672.816030 Eh
Sum of electronic and thermal Free Energies -672.878851 Eh

Spin

S^2

S**2 before annihilation = 0.7795

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1319 -1.4243 2.7482 5.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2779 -95.6213 -87.8056 -3.1527 -5.6090 1.9571

JOB |

Energies

Energy Value Units
SCF Done: -673.843276406 Eh

Energy Value Units
HF -673.8432764 Eh

Spin

S^2

S**2 before annihilation = 0.7772

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1334 -1.7248 2.6663 5.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9027 -96.5987 -88.4463 -3.7117 -5.4258 1.9760

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