GENERAL INFO

Title: /2 2_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474316
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BIN5
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: -1099.30602310 Eh

Spin

S^2

S**2 before annihilation = 0.8193

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4304 11.7147 0.0002 13.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3594 -117.3787 -145.0996 29.8460 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1099.30602310 Eh
Zero-point correction 0.256859 Eh
Thermal correction to Energy 0.276794 Eh
Thermal correction to Enthalpy 0.277738 Eh
Thermal correction to Gibbs Free Energy 0.204140 Eh
Sum of electronic and zero-point Energies -1099.049164 Eh
Sum of electronic and thermal Energies -1099.029229 Eh
Sum of electronic and thermal Enthalpies -1099.028285 Eh
Sum of electronic and thermal Free Energies -1099.101883 Eh

Spin

S^2

S**2 before annihilation = 0.8193

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4304 11.7147 0.0002 13.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3594 -117.3787 -145.0996 29.8460 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1100.18785900 Eh

Energy Value Units
HF -1100.187859 Eh

Spin

S^2

S**2 before annihilation = 0.8212

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7416 11.8610 0.0002 14.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2351 -118.3323 -146.2934 30.9567 -0.0003 0.0004

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