GENERAL INFO

Title: /59 59_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475240
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN2
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: -786.034524954 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8472 3.6610 0.5887 7.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9897 -96.4495 -97.5049 -1.3117 5.6163 6.5785

JOB |

Energies

Energy Value Units
SCF Done: -786.034524954 Eh
Zero-point correction 0.272666 Eh
Thermal correction to Energy 0.290601 Eh
Thermal correction to Enthalpy 0.291545 Eh
Thermal correction to Gibbs Free Energy 0.222916 Eh
Sum of electronic and zero-point Energies -785.761859 Eh
Sum of electronic and thermal Energies -785.743924 Eh
Sum of electronic and thermal Enthalpies -785.742980 Eh
Sum of electronic and thermal Free Energies -785.811609 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8472 3.6610 0.5887 7.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9897 -96.4495 -97.5049 -1.3117 5.6163 6.5785

JOB |

Energies

Energy Value Units
SCF Done: -786.567278693 Eh

Energy Value Units
HF -786.5672787 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7988 3.6611 0.5229 7.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9031 -97.4929 -98.4233 -0.9258 5.2461 6.5325

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