GENERAL INFO

Title: /136 136_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476961
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H21BIN2
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: -787.206918264 Eh

Spin

S^2

S**2 before annihilation = 0.7955

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4359 0.1091 4.3914 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5371 -97.1188 -108.8290 0.2552 -6.8059 -0.3151

JOB |

Energies

Energy Value Units
SCF Done: -787.206918264 Eh
Zero-point correction 0.295414 Eh
Thermal correction to Energy 0.313116 Eh
Thermal correction to Enthalpy 0.314060 Eh
Thermal correction to Gibbs Free Energy 0.245433 Eh
Sum of electronic and zero-point Energies -786.911505 Eh
Sum of electronic and thermal Energies -786.893802 Eh
Sum of electronic and thermal Enthalpies -786.892858 Eh
Sum of electronic and thermal Free Energies -786.961485 Eh

Spin

S^2

S**2 before annihilation = 0.7955

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4359 0.1091 4.3914 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5371 -97.1188 -108.8290 0.2552 -6.8059 -0.3151

JOB |

Energies

Energy Value Units
SCF Done: -787.744306663 Eh

Energy Value Units
HF -787.7443067 Eh

Spin

S^2

S**2 before annihilation = 0.7967

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3342 0.1127 4.2531 5.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5714 -98.1947 -109.4460 0.1779 -6.7845 -0.3190

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