GENERAL INFO

Title: /67 67_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475438
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H55BIN2
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: -1797.51873281 Eh

Spin

S^2

S**2 before annihilation = 0.7980

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9417 0.6931 -4.4205 5.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1230 -248.7900 -266.5317 2.3324 -1.5317 0.8840

JOB |

Energies

Energy Value Units
SCF Done: -1797.51873281 Eh
Zero-point correction 0.833878 Eh
Thermal correction to Energy 0.878904 Eh
Thermal correction to Enthalpy 0.879848 Eh
Thermal correction to Gibbs Free Energy 0.754962 Eh
Sum of electronic and zero-point Energies -1796.684855 Eh
Sum of electronic and thermal Energies -1796.639829 Eh
Sum of electronic and thermal Enthalpies -1796.638885 Eh
Sum of electronic and thermal Free Energies -1796.763771 Eh

Spin

S^2

S**2 before annihilation = 0.7980

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9417 0.6930 -4.4205 5.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1228 -248.7898 -266.5317 2.3324 -1.5317 0.8839

JOB |

Energies

Energy Value Units
SCF Done: -1799.11433346 Eh

Energy Value Units
HF -1799.1143335 Eh

Spin

S^2

S**2 before annihilation = 0.7992

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8848 0.6022 -4.2640 5.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5457 -250.5853 -268.3983 2.6714 -1.5646 0.7163

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