GENERAL INFO

Title: /47 47_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474941
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H23BIN2
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: -1016.85641048 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1597 -6.3434 0.8308 7.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5781 -135.5063 -129.7755 -3.5025 -8.1610 0.9902

JOB |

Energies

Energy Value Units
SCF Done: -1016.85641048 Eh
Zero-point correction 0.356250 Eh
Thermal correction to Energy 0.378652 Eh
Thermal correction to Enthalpy 0.379596 Eh
Thermal correction to Gibbs Free Energy 0.300145 Eh
Sum of electronic and zero-point Energies -1016.500161 Eh
Sum of electronic and thermal Energies -1016.477758 Eh
Sum of electronic and thermal Enthalpies -1016.476814 Eh
Sum of electronic and thermal Free Energies -1016.556266 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1597 -6.3434 0.8308 7.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5781 -135.5063 -129.7755 -3.5025 -8.1610 0.9902

JOB |

Energies

Energy Value Units
SCF Done: -1017.62929744 Eh

Energy Value Units
HF -1017.6292974 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0664 -6.2896 0.7405 7.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0622 -136.9946 -130.8981 -3.5391 -7.9309 1.0216

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