GENERAL INFO

Title: /111 111_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476422
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H29BIN2
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: -1515.31689478 Eh

Spin

S^2

S**2 before annihilation = 0.7952

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4297 3.0130 -4.0480 5.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6445 -184.9019 -209.7933 -7.3618 7.0607 -6.2815

JOB |

Energies

Energy Value Units
SCF Done: -1515.31689478 Eh
Zero-point correction 0.502575 Eh
Thermal correction to Energy 0.532294 Eh
Thermal correction to Enthalpy 0.533238 Eh
Thermal correction to Gibbs Free Energy 0.435496 Eh
Sum of electronic and zero-point Energies -1514.814320 Eh
Sum of electronic and thermal Energies -1514.784601 Eh
Sum of electronic and thermal Enthalpies -1514.783657 Eh
Sum of electronic and thermal Free Energies -1514.881398 Eh

Spin

S^2

S**2 before annihilation = 0.7952

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4297 3.0130 -4.0480 5.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6445 -184.9019 -209.7933 -7.3618 7.0607 -6.2815

JOB |

Energies

Energy Value Units
SCF Done: -1516.60804079 Eh

Energy Value Units
HF -1516.6080408 Eh

Spin

S^2

S**2 before annihilation = 0.7964

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4701 2.9109 -3.8985 5.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9182 -186.4063 -210.6138 -7.1919 6.7523 -6.0997

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