GENERAL INFO

Title: /56 56_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475171
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BOP
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: -1023.53454123 Eh

Spin

S^2

S**2 before annihilation = 0.7837

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 4.1105 -2.1643 4.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6935 -121.2446 -113.6360 -4.7230 -3.6936 4.2126

JOB |

Energies

Energy Value Units
SCF Done: -1023.53454123 Eh
Zero-point correction 0.300400 Eh
Thermal correction to Energy 0.318853 Eh
Thermal correction to Enthalpy 0.319798 Eh
Thermal correction to Gibbs Free Energy 0.251309 Eh
Sum of electronic and zero-point Energies -1023.234141 Eh
Sum of electronic and thermal Energies -1023.215688 Eh
Sum of electronic and thermal Enthalpies -1023.214744 Eh
Sum of electronic and thermal Free Energies -1023.283232 Eh

Spin

S^2

S**2 before annihilation = 0.7837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 4.1105 -2.1643 4.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6935 -121.2446 -113.6360 -4.7230 -3.6936 4.2126

JOB |

Energies

Energy Value Units
SCF Done: -1024.39089996 Eh

Energy Value Units
HF -1024.3909 Eh

Spin

S^2

S**2 before annihilation = 0.7825

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3596 3.9943 -2.0898 4.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8577 -121.4925 -113.9335 -4.6768 -3.9910 4.0705

Report data Creative Commons License
This HTML file Creative Commons License