GENERAL INFO

Title: /135 135_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476940
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H19BNO4Si3
Calculation type: Geometry optimization Minimum
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: -1450.04522354 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 0.5368 0.9078 1.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7642 -106.8158 -111.9881 2.6732 3.5808 1.0917

JOB |

Energies

Energy Value Units
SCF Done: -1450.04522354 Eh
Zero-point correction 0.240246 Eh
Thermal correction to Energy 0.261946 Eh
Thermal correction to Enthalpy 0.262890 Eh
Thermal correction to Gibbs Free Energy 0.186510 Eh
Sum of electronic and zero-point Energies -1449.804977 Eh
Sum of electronic and thermal Energies -1449.783278 Eh
Sum of electronic and thermal Enthalpies -1449.782333 Eh
Sum of electronic and thermal Free Energies -1449.858714 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 0.5368 0.9078 1.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7642 -106.8158 -111.9881 2.6732 3.5808 1.0917

JOB |

Energies

Energy Value Units
SCF Done: -1451.01726623 Eh

Energy Value Units
HF -1451.0172662 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5643 0.6203 0.6870 1.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5648 -107.7816 -112.2168 2.3282 3.9908 0.7165

Report data Creative Commons License
This HTML file Creative Commons License