GENERAL INFO

Title: /140 140_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477034
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BIS
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: -959.238584850 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1050 4.3586 1.3234 4.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0724 -91.3748 -86.9522 9.0396 5.0864 -1.5890

JOB |

Energies

Energy Value Units
SCF Done: -959.238584850 Eh
Zero-point correction 0.218481 Eh
Thermal correction to Energy 0.233642 Eh
Thermal correction to Enthalpy 0.234586 Eh
Thermal correction to Gibbs Free Energy 0.171840 Eh
Sum of electronic and zero-point Energies -959.020103 Eh
Sum of electronic and thermal Energies -959.004943 Eh
Sum of electronic and thermal Enthalpies -959.003999 Eh
Sum of electronic and thermal Free Energies -959.066744 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1050 4.3586 1.3234 4.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0724 -91.3748 -86.9522 9.0396 5.0864 -1.5890

JOB |

Energies

Energy Value Units
SCF Done: -959.681558299 Eh

Energy Value Units
HF -959.6815583 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8081 4.2268 1.2694 4.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3811 -91.6993 -87.5193 8.7758 5.0218 -1.5419

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