GENERAL INFO

Title: /90 90_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475983
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: -529.248391493 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2182 0.7155 -3.3482 4.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2649 -85.3023 -86.1448 1.4044 2.2674 0.5657

JOB |

Energies

Energy Value Units
SCF Done: -529.248391493 Eh
Zero-point correction 0.335827 Eh
Thermal correction to Energy 0.351083 Eh
Thermal correction to Enthalpy 0.352027 Eh
Thermal correction to Gibbs Free Energy 0.293205 Eh
Sum of electronic and zero-point Energies -528.912565 Eh
Sum of electronic and thermal Energies -528.897309 Eh
Sum of electronic and thermal Enthalpies -528.896365 Eh
Sum of electronic and thermal Free Energies -528.955187 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2182 0.7155 -3.3482 4.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2649 -85.3023 -86.1448 1.4044 2.2674 0.5657

JOB |

Energies

Energy Value Units
SCF Done: -529.816454729 Eh

Energy Value Units
HF -529.8164547 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2582 0.7005 -3.1568 3.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1085 -86.0510 -86.5499 1.4129 2.1524 0.6377

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