GENERAL INFO

Title: /115 115_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476512
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H28BN4O3
Calculation type: Geometry optimization Minimum
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: -1132.92295434 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9137 -1.5584 2.6239 3.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6139 -146.7801 -166.3333 -9.7424 -0.5286 0.3221

JOB |

Energies

Energy Value Units
SCF Done: -1132.92295434 Eh
Zero-point correction 0.448982 Eh
Thermal correction to Energy 0.476721 Eh
Thermal correction to Enthalpy 0.477666 Eh
Thermal correction to Gibbs Free Energy 0.386797 Eh
Sum of electronic and zero-point Energies -1132.473972 Eh
Sum of electronic and thermal Energies -1132.446233 Eh
Sum of electronic and thermal Enthalpies -1132.445289 Eh
Sum of electronic and thermal Free Energies -1132.536157 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9137 -1.5584 2.6239 3.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6139 -146.7801 -166.3333 -9.7424 -0.5286 0.3221

JOB |

Energies

Energy Value Units
SCF Done: -1134.15891699 Eh

Energy Value Units
HF -1134.158917 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0254 -1.5684 2.5609 3.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0845 -147.8175 -166.7893 -9.8349 -0.0089 0.0829

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