GENERAL INFO

Title: /72 72_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475573
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN4
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: -635.046123599 Eh

Spin

S^2

S**2 before annihilation = 0.7918

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2841 -2.2646 0.0189 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8594 -97.0022 -81.8649 -5.1361 -2.2827 -4.4216

JOB |

Energies

Energy Value Units
SCF Done: -635.046123599 Eh
Zero-point correction 0.277661 Eh
Thermal correction to Energy 0.293328 Eh
Thermal correction to Enthalpy 0.294272 Eh
Thermal correction to Gibbs Free Energy 0.232833 Eh
Sum of electronic and zero-point Energies -634.768462 Eh
Sum of electronic and thermal Energies -634.752796 Eh
Sum of electronic and thermal Enthalpies -634.751852 Eh
Sum of electronic and thermal Free Energies -634.813290 Eh

Spin

S^2

S**2 before annihilation = 0.7918

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2841 -2.2646 0.0189 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8594 -97.0022 -81.8649 -5.1361 -2.2827 -4.4216

JOB |

Energies

Energy Value Units
SCF Done: -635.734070009 Eh

Energy Value Units
HF -635.73407 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8466 -2.3587 0.0191 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7878 -98.7210 -82.5874 -5.5344 -2.3787 -4.7119

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