GENERAL INFO

Title: /129 129_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476820
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H34BN2O
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: -1447.90526577 Eh

Spin

S^2

S**2 before annihilation = 0.7835

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3703 -0.6791 2.6915 3.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5264 -202.7883 -216.6869 8.2084 -2.4801 4.1302

JOB |

Energies

Energy Value Units
SCF Done: -1447.90526577 Eh
Zero-point correction 0.589572 Eh
Thermal correction to Energy 0.621703 Eh
Thermal correction to Enthalpy 0.622647 Eh
Thermal correction to Gibbs Free Energy 0.520500 Eh
Sum of electronic and zero-point Energies -1447.315694 Eh
Sum of electronic and thermal Energies -1447.283563 Eh
Sum of electronic and thermal Enthalpies -1447.282619 Eh
Sum of electronic and thermal Free Energies -1447.384766 Eh

Spin

S^2

S**2 before annihilation = 0.7835

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3703 -0.6791 2.6915 3.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5264 -202.7883 -216.6869 8.2084 -2.4801 4.1302

JOB |

Energies

Energy Value Units
SCF Done: -1449.43699561 Eh

Energy Value Units
HF -1449.4369956 Eh

Spin

S^2

S**2 before annihilation = 0.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1733 0.8030 2.7603 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1678 -205.2010 -217.7072 6.9645 1.9422 -4.5575

Report data Creative Commons License
This HTML file Creative Commons License