GENERAL INFO

Title: /115 115_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476514
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H28BN4O3
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: -1132.88110251 Eh

Spin

S^2

S**2 before annihilation = 0.7639

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2641 -4.9024 -1.7808 5.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0048 -142.2384 -160.6714 9.1839 10.1923 -2.9730

JOB |

Energies

Energy Value Units
SCF Done: -1132.88110251 Eh
Zero-point correction 0.444131 Eh
Thermal correction to Energy 0.470467 Eh
Thermal correction to Enthalpy 0.471411 Eh
Thermal correction to Gibbs Free Energy 0.386228 Eh
Sum of electronic and zero-point Energies -1132.436972 Eh
Sum of electronic and thermal Energies -1132.410636 Eh
Sum of electronic and thermal Enthalpies -1132.409691 Eh
Sum of electronic and thermal Free Energies -1132.494875 Eh

Spin

S^2

S**2 before annihilation = 0.7639

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2641 -4.9024 -1.7808 5.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0048 -142.2384 -160.6714 9.1839 10.1923 -2.9730

JOB |

Energies

Energy Value Units
SCF Done: -1134.11688455 Eh

Energy Value Units
HF -1134.1168846 Eh

Spin

S^2

S**2 before annihilation = 0.7638

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3166 -4.8654 -1.7764 5.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1021 -143.7266 -161.4424 9.7090 9.4024 -2.9584

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