GENERAL INFO

Title: /1 1_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474069
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BIN5O
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: -1212.51909557 Eh

Spin

S^2

S**2 before annihilation = 0.8342

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3003 11.6573 -0.0001 13.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6570 -124.1278 -170.4057 -27.1890 0.0026 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1212.51909557 Eh
Zero-point correction 0.266358 Eh
Thermal correction to Energy 0.289147 Eh
Thermal correction to Enthalpy 0.290091 Eh
Thermal correction to Gibbs Free Energy 0.208184 Eh
Sum of electronic and zero-point Energies -1212.252738 Eh
Sum of electronic and thermal Energies -1212.229949 Eh
Sum of electronic and thermal Enthalpies -1212.229004 Eh
Sum of electronic and thermal Free Energies -1212.310912 Eh

Spin

S^2

S**2 before annihilation = 0.8342

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3002 11.6573 -0.0001 13.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6571 -124.1278 -170.4058 -27.1890 0.0026 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1213.52702264 Eh

Energy Value Units
HF -1213.5270226 Eh

Spin

S^2

S**2 before annihilation = 0.8354

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6090 11.8158 -0.0001 14.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1327 -124.9671 -172.2564 -28.1217 0.0024 -0.0023

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