GENERAL INFO

Title: /104 104_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476265
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H27BN5O
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: -960.583663317 Eh

Spin

S^2

S**2 before annihilation = 0.7641

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6542 0.3411 3.2460 12.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6191 -117.5148 -141.8136 0.0921 -17.2112 0.0670

JOB |

Energies

Energy Value Units
SCF Done: -960.583663317 Eh
Zero-point correction 0.417095 Eh
Thermal correction to Energy 0.442260 Eh
Thermal correction to Enthalpy 0.443204 Eh
Thermal correction to Gibbs Free Energy 0.360147 Eh
Sum of electronic and zero-point Energies -960.166568 Eh
Sum of electronic and thermal Energies -960.141404 Eh
Sum of electronic and thermal Enthalpies -960.140459 Eh
Sum of electronic and thermal Free Energies -960.223516 Eh

Spin

S^2

S**2 before annihilation = 0.7641

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6542 0.3411 3.2460 12.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6191 -117.5148 -141.8136 0.0921 -17.2112 0.0670

JOB |

Energies

Energy Value Units
SCF Done: -961.623334563 Eh

Energy Value Units
HF -961.6233346 Eh

Spin

S^2

S**2 before annihilation = 0.7639

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8646 0.3337 3.2564 12.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8742 -118.3361 -143.7797 0.1248 -17.1501 -0.0221

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