GENERAL INFO

Title: /7 7_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475492
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN4O2
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: -1119.38644415 Eh

Spin

S^2

S**2 before annihilation = 0.8192

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7132 8.5223 -0.0062 9.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2989 -97.4386 -147.7482 -12.8628 -0.0021 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -1119.38644415 Eh
Zero-point correction 0.261265 Eh
Thermal correction to Energy 0.282330 Eh
Thermal correction to Enthalpy 0.283274 Eh
Thermal correction to Gibbs Free Energy 0.203739 Eh
Sum of electronic and zero-point Energies -1119.125179 Eh
Sum of electronic and thermal Energies -1119.104114 Eh
Sum of electronic and thermal Enthalpies -1119.103170 Eh
Sum of electronic and thermal Free Energies -1119.182705 Eh

Spin

S^2

S**2 before annihilation = 0.8192

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7132 8.5223 -0.0062 9.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2989 -97.4386 -147.7482 -12.8628 -0.0021 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -1120.30110034 Eh

Energy Value Units
HF -1120.3011003 Eh

Spin

S^2

S**2 before annihilation = 0.8221

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0156 8.3603 -0.0062 9.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0789 -98.0638 -149.9275 -12.9409 -0.0006 -0.0170

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