GENERAL INFO

Title: /139 139_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477033
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H11BF3IP
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: -1121.97223300 Eh

Spin

S^2

S**2 before annihilation = 0.7891

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1909 1.2535 -0.0013 1.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1194 -90.5771 -88.8249 1.2772 -0.0042 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1121.97223300 Eh
Zero-point correction 0.151509 Eh
Thermal correction to Energy 0.164894 Eh
Thermal correction to Enthalpy 0.165839 Eh
Thermal correction to Gibbs Free Energy 0.108060 Eh
Sum of electronic and zero-point Energies -1121.820724 Eh
Sum of electronic and thermal Energies -1121.807339 Eh
Sum of electronic and thermal Enthalpies -1121.806394 Eh
Sum of electronic and thermal Free Energies -1121.864173 Eh

Spin

S^2

S**2 before annihilation = 0.7891

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1909 1.2535 -0.0013 1.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1194 -90.5771 -88.8249 1.2772 -0.0042 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1122.70727327 Eh

Energy Value Units
HF -1122.7072733 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3413 1.2106 -0.0008 1.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9928 -90.6057 -89.0665 1.0749 -0.0030 0.0002

Report data Creative Commons License
This HTML file Creative Commons License