GENERAL INFO

Title: /125 125_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476733
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H24BN2
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: -529.250484750 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9622 -2.0388 1.5899 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0557 -83.3907 -86.3608 0.8056 -4.0147 0.9074

JOB |

Energies

Energy Value Units
SCF Done: -529.250484750 Eh
Zero-point correction 0.335946 Eh
Thermal correction to Energy 0.350928 Eh
Thermal correction to Enthalpy 0.351872 Eh
Thermal correction to Gibbs Free Energy 0.292764 Eh
Sum of electronic and zero-point Energies -528.914539 Eh
Sum of electronic and thermal Energies -528.899557 Eh
Sum of electronic and thermal Enthalpies -528.898613 Eh
Sum of electronic and thermal Free Energies -528.957721 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9622 -2.0388 1.5899 4.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0557 -83.3907 -86.3608 0.8056 -4.0147 0.9074

JOB |

Energies

Energy Value Units
SCF Done: -529.820025230 Eh

Energy Value Units
HF -529.8200252 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9491 -1.9574 1.5022 4.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9217 -83.8596 -86.9447 0.8733 -4.0373 0.7861

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