GENERAL INFO

Title: /130 130_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476833
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BOP
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: -679.758184304 Eh

Spin

S^2

S**2 before annihilation = 0.7837

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -4.3000 -0.1136 4.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2868 -71.8475 -65.1181 2.4202 2.9643 -1.5479

JOB |

Energies

Energy Value Units
SCF Done: -679.758184304 Eh
Zero-point correction 0.219874 Eh
Thermal correction to Energy 0.234054 Eh
Thermal correction to Enthalpy 0.234998 Eh
Thermal correction to Gibbs Free Energy 0.179236 Eh
Sum of electronic and zero-point Energies -679.538310 Eh
Sum of electronic and thermal Energies -679.524131 Eh
Sum of electronic and thermal Enthalpies -679.523186 Eh
Sum of electronic and thermal Free Energies -679.578949 Eh

Spin

S^2

S**2 before annihilation = 0.7837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 -4.3000 -0.1136 4.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2868 -71.8475 -65.1181 2.4202 2.9643 -1.5479

JOB |

Energies

Energy Value Units
SCF Done: -680.260797804 Eh

Energy Value Units
HF -680.2607978 Eh

Spin

S^2

S**2 before annihilation = 0.7822

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0680 -4.2438 -0.1559 4.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7293 -72.1275 -65.5401 2.4712 2.9511 -1.4416

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