GENERAL INFO

Title: /55 55_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475139
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H39BIN2
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: -1407.20006917 Eh

Spin

S^2

S**2 before annihilation = 0.7901

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1307 -1.7363 -4.7881 5.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8586 -196.9170 -199.0712 -3.5977 -2.0032 6.5940

JOB |

Energies

Energy Value Units
SCF Done: -1407.20006917 Eh
Zero-point correction 0.604114 Eh
Thermal correction to Energy 0.634024 Eh
Thermal correction to Enthalpy 0.634968 Eh
Thermal correction to Gibbs Free Energy 0.538112 Eh
Sum of electronic and zero-point Energies -1406.595955 Eh
Sum of electronic and thermal Energies -1406.566045 Eh
Sum of electronic and thermal Enthalpies -1406.565101 Eh
Sum of electronic and thermal Free Energies -1406.661957 Eh

Spin

S^2

S**2 before annihilation = 0.7901

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1307 -1.7363 -4.7881 5.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8586 -196.9170 -199.0712 -3.5977 -2.0032 6.5939

JOB |

Energies

Energy Value Units
SCF Done: -1408.37969573 Eh

Energy Value Units
HF -1408.3796957 Eh

Spin

S^2

S**2 before annihilation = 0.7911

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1237 -1.7879 -4.6778 5.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3473 -197.9890 -199.9751 -3.4044 -1.8112 6.6215

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