GENERAL INFO

Title: /135 135_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476937
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H19BNO4Si3
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: -1450.02910827 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0744 0.6686 -1.2425 5.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5272 -100.0964 -114.2168 -2.1462 -3.5051 -5.9289

JOB |

Energies

Energy Value Units
SCF Done: -1450.02910827 Eh
Zero-point correction 0.235725 Eh
Thermal correction to Energy 0.256304 Eh
Thermal correction to Enthalpy 0.257248 Eh
Thermal correction to Gibbs Free Energy 0.184145 Eh
Sum of electronic and zero-point Energies -1449.793384 Eh
Sum of electronic and thermal Energies -1449.772805 Eh
Sum of electronic and thermal Enthalpies -1449.771860 Eh
Sum of electronic and thermal Free Energies -1449.844963 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0744 0.6686 -1.2425 5.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5272 -100.0964 -114.2168 -2.1462 -3.5051 -5.9289

JOB |

Energies

Energy Value Units
SCF Done: -1450.99984837 Eh

Energy Value Units
HF -1450.9998484 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0798 0.7650 -1.2378 5.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4783 -101.4854 -114.4971 -2.1099 -3.5317 -6.1655

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