GENERAL INFO

Title: /102 102_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476227
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BIN2
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: -939.494905914 Eh

Spin

S^2

S**2 before annihilation = 0.8007

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6584 2.5699 -0.0036 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3793 -131.9209 -111.1419 -1.5336 -0.0083 0.0427

JOB |

Energies

Energy Value Units
SCF Done: -939.494905914 Eh
Zero-point correction 0.319843 Eh
Thermal correction to Energy 0.338614 Eh
Thermal correction to Enthalpy 0.339558 Eh
Thermal correction to Gibbs Free Energy 0.269706 Eh
Sum of electronic and zero-point Energies -939.175063 Eh
Sum of electronic and thermal Energies -939.156292 Eh
Sum of electronic and thermal Enthalpies -939.155347 Eh
Sum of electronic and thermal Free Energies -939.225200 Eh

Spin

S^2

S**2 before annihilation = 0.8007

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6584 2.5699 -0.0036 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3793 -131.9209 -111.1419 -1.5336 -0.0083 0.0427

JOB |

Energies

Energy Value Units
SCF Done: -940.188232875 Eh

Energy Value Units
HF -940.1882329 Eh

Spin

S^2

S**2 before annihilation = 0.8019

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5512 2.4524 -0.0034 4.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4348 -132.5557 -112.1285 -1.3465 -0.0085 0.0425

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