GENERAL INFO

Title: /107 107_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476328
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H29BN3O2
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: -1232.10303508 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1177 0.3279 -1.0045 2.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6143 -169.4428 -168.4644 1.2217 -0.8276 6.2730

JOB |

Energies

Energy Value Units
SCF Done: -1232.10303508 Eh
Zero-point correction 0.487274 Eh
Thermal correction to Energy 0.514846 Eh
Thermal correction to Enthalpy 0.515790 Eh
Thermal correction to Gibbs Free Energy 0.426367 Eh
Sum of electronic and zero-point Energies -1231.615761 Eh
Sum of electronic and thermal Energies -1231.588189 Eh
Sum of electronic and thermal Enthalpies -1231.587245 Eh
Sum of electronic and thermal Free Energies -1231.676668 Eh

Spin

S^2

S**2 before annihilation = 0.7867

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1177 0.3279 -1.0045 2.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6143 -169.4428 -168.4644 1.2217 -0.8276 6.2730

JOB |

Energies

Energy Value Units
SCF Done: -1233.42795247 Eh

Energy Value Units
HF -1233.4279525 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0688 0.1041 -0.9838 2.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1958 -171.2336 -169.1535 1.8554 -0.5480 6.3850

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