GENERAL INFO

Title: /135 135_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476936
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H20BN2Si3
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: -1128.56831170 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1724 0.9455 1.5319 2.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3418 -83.7611 -87.3615 -2.7051 -1.3383 -0.1583

JOB |

Energies

Energy Value Units
SCF Done: -1128.56831170 Eh
Zero-point correction 0.221214 Eh
Thermal correction to Energy 0.237212 Eh
Thermal correction to Enthalpy 0.238156 Eh
Thermal correction to Gibbs Free Energy 0.177153 Eh
Sum of electronic and zero-point Energies -1128.347098 Eh
Sum of electronic and thermal Energies -1128.331100 Eh
Sum of electronic and thermal Enthalpies -1128.330156 Eh
Sum of electronic and thermal Free Energies -1128.391159 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1724 0.9455 1.5319 2.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3418 -83.7611 -87.3615 -2.7051 -1.3383 -0.1583

JOB |

Energies

Energy Value Units
SCF Done: -1129.16533342 Eh

Energy Value Units
HF -1129.1653334 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1390 0.8994 1.4634 2.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8984 -84.1857 -87.6112 -2.6673 -1.2141 -0.1002

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