GENERAL INFO

Title: /16 16_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474246
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BN2O
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: -714.956918811 Eh

Spin

S^2

S**2 before annihilation = 0.7715

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6537 0.4447 -0.3737 10.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4717 -97.6957 -93.7713 13.2338 2.6019 -2.1131

JOB |

Energies

Energy Value Units
SCF Done: -714.956918811 Eh
Zero-point correction 0.288232 Eh
Thermal correction to Energy 0.305212 Eh
Thermal correction to Enthalpy 0.306156 Eh
Thermal correction to Gibbs Free Energy 0.240549 Eh
Sum of electronic and zero-point Energies -714.668687 Eh
Sum of electronic and thermal Energies -714.651707 Eh
Sum of electronic and thermal Enthalpies -714.650763 Eh
Sum of electronic and thermal Free Energies -714.716369 Eh

Spin

S^2

S**2 before annihilation = 0.7715

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6537 0.4447 -0.3737 10.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4717 -97.6957 -93.7713 13.2338 2.6019 -2.1131

JOB |

Energies

Energy Value Units
SCF Done: -715.733174567 Eh

Energy Value Units
HF -715.7331746 Eh

Spin

S^2

S**2 before annihilation = 0.7696

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9732 0.2624 -0.3790 10.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0527 -98.7058 -94.2162 14.0836 2.8526 -2.4109

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