GENERAL INFO

Title: /48 48_tBuI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474980
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H39BIN2
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: -1483.29432447 Eh

Spin

S^2

S**2 before annihilation = 0.8227

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8075 -1.0453 6.2104 6.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5965 -205.0074 -184.6417 -6.0092 -5.6890 -2.5897

JOB |

Energies

Energy Value Units
SCF Done: -1483.29432447 Eh
Zero-point correction 0.606110 Eh
Thermal correction to Energy 0.641703 Eh
Thermal correction to Enthalpy 0.642647 Eh
Thermal correction to Gibbs Free Energy 0.534327 Eh
Sum of electronic and zero-point Energies -1482.688214 Eh
Sum of electronic and thermal Energies -1482.652621 Eh
Sum of electronic and thermal Enthalpies -1482.651677 Eh
Sum of electronic and thermal Free Energies -1482.759998 Eh

Spin

S^2

S**2 before annihilation = 0.8227

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8075 -1.0453 6.2104 6.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5965 -205.0074 -184.6416 -6.0092 -5.6890 -2.5897

JOB |

Energies

Energy Value Units
SCF Done: -1484.55652044 Eh

Energy Value Units
HF -1484.5565204 Eh

Spin

S^2

S**2 before annihilation = 0.8227

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8782 -1.0204 5.9907 6.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4336 -206.7079 -186.7650 -5.9014 -5.5144 -2.4566

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