GENERAL INFO

Title: /Anisole-alternative-TSs BR3+ansiolebb-scan2-ts2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280972
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C19H41BOSi3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1717.08800478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5557 -0.5129 -2.6685 3.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0431 -170.2732 -172.4212 0.9687 -9.6008 4.1820

JOB |

Energies

Energy Value Units
SCF Done: -1717.08800478 Eh
Zero-point correction 0.559543 Eh
Thermal correction to Energy 0.594772 Eh
Thermal correction to Enthalpy 0.595717 Eh
Thermal correction to Gibbs Free Energy 0.494732 Eh
Sum of electronic and zero-point Energies -1716.528462 Eh
Sum of electronic and thermal Energies -1716.493232 Eh
Sum of electronic and thermal Enthalpies -1716.492288 Eh
Sum of electronic and thermal Free Energies -1716.593272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5557 -0.5129 -2.6685 3.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0430 -170.2732 -172.4211 0.9687 -9.6009 4.1820

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