GENERAL INFO

Title: /135 135_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476930
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H17BNO2Si3
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: -1260.44272426 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3965 -2.7634 -0.5972 3.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6042 -91.9191 -98.0141 2.5800 -2.9349 -1.2070

JOB |

Energies

Energy Value Units
SCF Done: -1260.44272426 Eh
Zero-point correction 0.201321 Eh
Thermal correction to Energy 0.218510 Eh
Thermal correction to Enthalpy 0.219454 Eh
Thermal correction to Gibbs Free Energy 0.154688 Eh
Sum of electronic and zero-point Energies -1260.241403 Eh
Sum of electronic and thermal Energies -1260.224214 Eh
Sum of electronic and thermal Enthalpies -1260.223270 Eh
Sum of electronic and thermal Free Energies -1260.288036 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3965 -2.7634 -0.5972 3.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6042 -91.9191 -98.0141 2.5800 -2.9349 -1.2070

JOB |

Energies

Energy Value Units
SCF Done: -1261.19608080 Eh

Energy Value Units
HF -1261.1960808 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4610 -2.6709 -0.3806 3.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6400 -92.2780 -98.0903 2.7528 -3.3858 -1.0301

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