GENERAL INFO

Title: /42 42_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474842
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BIN
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: -808.071185256 Eh

Spin

S^2

S**2 before annihilation = 0.8284

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1539 -3.0674 0.0031 4.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6753 -106.9593 -104.0183 -6.6996 -0.0314 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -808.071185256 Eh
Zero-point correction 0.289935 Eh
Thermal correction to Energy 0.307798 Eh
Thermal correction to Enthalpy 0.308742 Eh
Thermal correction to Gibbs Free Energy 0.240158 Eh
Sum of electronic and zero-point Energies -807.781250 Eh
Sum of electronic and thermal Energies -807.763387 Eh
Sum of electronic and thermal Enthalpies -807.762443 Eh
Sum of electronic and thermal Free Energies -807.831027 Eh

Spin

S^2

S**2 before annihilation = 0.8284

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1539 -3.0674 0.0031 4.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6753 -106.9593 -104.0184 -6.6996 -0.0314 -0.0260

JOB |

Energies

Energy Value Units
SCF Done: -808.628673685 Eh

Energy Value Units
HF -808.6286737 Eh

Spin

S^2

S**2 before annihilation = 0.8264

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2956 -3.0859 0.0034 4.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6843 -107.7092 -105.0433 -7.2743 -0.0354 -0.0241

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