GENERAL INFO

Title: /86 86_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475840
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN4
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: -895.466720023 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 1.5538 2.4353 2.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6622 -105.7476 -106.1545 -2.2786 -5.7451 0.5821

JOB |

Energies

Energy Value Units
SCF Done: -895.466720023 Eh
Zero-point correction 0.290614 Eh
Thermal correction to Energy 0.308943 Eh
Thermal correction to Enthalpy 0.309887 Eh
Thermal correction to Gibbs Free Energy 0.241377 Eh
Sum of electronic and zero-point Energies -895.176106 Eh
Sum of electronic and thermal Energies -895.157777 Eh
Sum of electronic and thermal Enthalpies -895.156833 Eh
Sum of electronic and thermal Free Energies -895.225343 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 1.5538 2.4353 2.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6622 -105.7476 -106.1545 -2.2786 -5.7451 0.5821

JOB |

Energies

Energy Value Units
SCF Done: -896.126910936 Eh

Energy Value Units
HF -896.1269109 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4125 1.5568 2.5636 3.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8688 -106.6273 -107.6701 -2.3304 -5.5378 0.4232

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