GENERAL INFO

Title: /140 140_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477040
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H14BOS
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: -696.662685286 Eh

Spin

S^2

S**2 before annihilation = 0.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7272 4.2720 -0.1318 4.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7241 -62.1552 -56.0824 3.9863 -3.1600 1.0685

JOB |

Energies

Energy Value Units
SCF Done: -696.662685286 Eh
Zero-point correction 0.182599 Eh
Thermal correction to Energy 0.195060 Eh
Thermal correction to Enthalpy 0.196004 Eh
Thermal correction to Gibbs Free Energy 0.143449 Eh
Sum of electronic and zero-point Energies -696.480086 Eh
Sum of electronic and thermal Energies -696.467625 Eh
Sum of electronic and thermal Enthalpies -696.466681 Eh
Sum of electronic and thermal Free Energies -696.519237 Eh

Spin

S^2

S**2 before annihilation = 0.7769

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7272 4.2720 -0.1318 4.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7241 -62.1552 -56.0824 3.9863 -3.1600 1.0685

JOB |

Energies

Energy Value Units
SCF Done: -697.141684664 Eh

Energy Value Units
HF -697.1416847 Eh

Spin

S^2

S**2 before annihilation = 0.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6714 4.1115 -0.1453 4.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1646 -62.2441 -56.3868 3.6795 -3.1895 0.9447

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