GENERAL INFO

Title: /57 57_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475199
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H47BIN2
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: -1640.40586398 Eh

Spin

S^2

S**2 before annihilation = 0.7930

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7115 0.3770 4.2327 5.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6075 -221.4638 -239.9397 -1.0329 -3.7200 -0.0805

JOB |

Energies

Energy Value Units
SCF Done: -1640.40586398 Eh
Zero-point correction 0.718788 Eh
Thermal correction to Energy 0.758324 Eh
Thermal correction to Enthalpy 0.759268 Eh
Thermal correction to Gibbs Free Energy 0.645974 Eh
Sum of electronic and zero-point Energies -1639.687076 Eh
Sum of electronic and thermal Energies -1639.647540 Eh
Sum of electronic and thermal Enthalpies -1639.646596 Eh
Sum of electronic and thermal Free Energies -1639.759890 Eh

Spin

S^2

S**2 before annihilation = 0.7930

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7115 0.3770 4.2327 5.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6075 -221.4638 -239.9397 -1.0329 -3.7200 -0.0805

JOB |

Energies

Energy Value Units
SCF Done: -1641.83576966 Eh

Energy Value Units
HF -1641.8357697 Eh

Spin

S^2

S**2 before annihilation = 0.7943

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6113 0.3599 4.0592 4.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9736 -223.0707 -241.4389 -1.1557 -3.7441 -0.0668

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