GENERAL INFO

Title: /106 106_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476307
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H28BN2O
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: -1063.60956710 Eh

Spin

S^2

S**2 before annihilation = 0.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4434 -0.4282 -4.4706 4.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7751 -146.1331 -160.1043 -3.8833 1.1296 -7.6812

JOB |

Energies

Energy Value Units
SCF Done: -1063.60956710 Eh
Zero-point correction 0.458374 Eh
Thermal correction to Energy 0.483480 Eh
Thermal correction to Enthalpy 0.484425 Eh
Thermal correction to Gibbs Free Energy 0.400826 Eh
Sum of electronic and zero-point Energies -1063.151193 Eh
Sum of electronic and thermal Energies -1063.126087 Eh
Sum of electronic and thermal Enthalpies -1063.125142 Eh
Sum of electronic and thermal Free Energies -1063.208741 Eh

Spin

S^2

S**2 before annihilation = 0.7834

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4434 -0.4282 -4.4706 4.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7751 -146.1331 -160.1043 -3.8833 1.1296 -7.6812

JOB |

Energies

Energy Value Units
SCF Done: -1064.74416746 Eh

Energy Value Units
HF -1064.7441675 Eh

Spin

S^2

S**2 before annihilation = 0.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3906 -0.5767 -4.2737 4.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0866 -147.9014 -160.9450 -4.1178 1.0659 -7.6622

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