GENERAL INFO

Title: /88 88_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475913
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: -842.591001558 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6373 4.3656 -0.5063 7.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3453 -109.4290 -104.9268 5.9701 0.4880 0.8844

JOB |

Energies

Energy Value Units
SCF Done: -842.591001558 Eh
Zero-point correction 0.318127 Eh
Thermal correction to Energy 0.336671 Eh
Thermal correction to Enthalpy 0.337615 Eh
Thermal correction to Gibbs Free Energy 0.268592 Eh
Sum of electronic and zero-point Energies -842.272875 Eh
Sum of electronic and thermal Energies -842.254331 Eh
Sum of electronic and thermal Enthalpies -842.253387 Eh
Sum of electronic and thermal Free Energies -842.322410 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6373 4.3656 -0.5063 7.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3453 -109.4290 -104.9268 5.9701 0.4880 0.8844

JOB |

Energies

Energy Value Units
SCF Done: -843.185736869 Eh

Energy Value Units
HF -843.1857369 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3987 4.3181 -0.4284 6.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7110 -110.6351 -106.0498 5.9561 0.4485 0.7317

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