GENERAL INFO

Title: /88 88_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475912
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H22BIN3
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: -842.534098896 Eh

Spin

S^2

S**2 before annihilation = 0.7527

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3100 -1.6948 -0.6575 3.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7647 -109.2381 -105.3811 -12.4747 -1.9478 -1.5617

JOB |

Energies

Energy Value Units
SCF Done: -842.534098896 Eh
Zero-point correction 0.321183 Eh
Thermal correction to Energy 0.338217 Eh
Thermal correction to Enthalpy 0.339161 Eh
Thermal correction to Gibbs Free Energy 0.273866 Eh
Sum of electronic and zero-point Energies -842.212916 Eh
Sum of electronic and thermal Energies -842.195882 Eh
Sum of electronic and thermal Enthalpies -842.194938 Eh
Sum of electronic and thermal Free Energies -842.260233 Eh

Spin

S^2

S**2 before annihilation = 0.7527

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3100 -1.6948 -0.6575 3.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7647 -109.2381 -105.3811 -12.4747 -1.9478 -1.5617

JOB |

Energies

Energy Value Units
SCF Done: -843.134055354 Eh

Energy Value Units
HF -843.1340554 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2229 -1.6031 -0.6769 3.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1364 -110.6410 -106.3061 -13.2151 -2.0454 -1.6840

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