GENERAL INFO

Title: /83 83_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475809
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN2O2
Calculation type: Geometry optimization Minimum
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: -936.388196064 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9222 5.1659 -0.2507 8.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6365 -118.5214 -105.1000 -9.7550 -2.1262 0.4265

JOB |

Energies

Energy Value Units
SCF Done: -936.388196064 Eh
Zero-point correction 0.284375 Eh
Thermal correction to Energy 0.305218 Eh
Thermal correction to Enthalpy 0.306162 Eh
Thermal correction to Gibbs Free Energy 0.228848 Eh
Sum of electronic and zero-point Energies -936.103821 Eh
Sum of electronic and thermal Energies -936.082978 Eh
Sum of electronic and thermal Enthalpies -936.082034 Eh
Sum of electronic and thermal Free Energies -936.159348 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9222 5.1659 -0.2507 8.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6365 -118.5214 -105.1000 -9.7550 -2.1262 0.4265

JOB |

Energies

Energy Value Units
SCF Done: -937.100057433 Eh

Energy Value Units
HF -937.1000574 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8079 5.0188 -0.2476 8.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9581 -120.1953 -106.1326 -9.9318 -1.9482 0.3836

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