GENERAL INFO

Title: /81 81_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475764
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: -786.041268037 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2401 1.5015 2.8687 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1234 -100.0910 -102.2585 11.1051 3.8401 -0.9742

JOB |

Energies

Energy Value Units
SCF Done: -786.041268037 Eh
Zero-point correction 0.274009 Eh
Thermal correction to Energy 0.291916 Eh
Thermal correction to Enthalpy 0.292860 Eh
Thermal correction to Gibbs Free Energy 0.224870 Eh
Sum of electronic and zero-point Energies -785.767259 Eh
Sum of electronic and thermal Energies -785.749352 Eh
Sum of electronic and thermal Enthalpies -785.748408 Eh
Sum of electronic and thermal Free Energies -785.816398 Eh

Spin

S^2

S**2 before annihilation = 0.7555

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2401 1.5015 2.8687 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1234 -100.0910 -102.2585 11.1051 3.8401 -0.9742

JOB |

Energies

Energy Value Units
SCF Done: -786.580428428 Eh

Energy Value Units
HF -786.5804284 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2485 1.3533 2.8863 3.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0050 -101.2455 -103.1784 11.1359 3.5199 -0.8137

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