GENERAL INFO

Title: /76 76_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476187
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H39BN3
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: -897.525773543 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 0.7055 -2.7792 5.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2230 -135.6784 -144.1962 4.7721 2.6353 -5.8131

JOB |

Energies

Energy Value Units
SCF Done: -897.525773542 Eh
Zero-point correction 0.553777 Eh
Thermal correction to Energy 0.581016 Eh
Thermal correction to Enthalpy 0.581960 Eh
Thermal correction to Gibbs Free Energy 0.498943 Eh
Sum of electronic and zero-point Energies -896.971996 Eh
Sum of electronic and thermal Energies -896.944758 Eh
Sum of electronic and thermal Enthalpies -896.943814 Eh
Sum of electronic and thermal Free Energies -897.026830 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1878 0.7055 -2.7792 5.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2230 -135.6784 -144.1962 4.7721 2.6353 -5.8131

JOB |

Energies

Energy Value Units
SCF Done: -898.488546410 Eh

Energy Value Units
HF -898.4885464 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1047 0.6653 -2.8280 5.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8309 -136.8095 -145.6864 4.9767 2.6176 -6.0036

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