GENERAL INFO

Title: /70 70_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475524
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: -786.013394869 Eh

Spin

S^2

S**2 before annihilation = 0.7772

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5951 0.9065 -3.5641 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7222 -97.7324 -106.7476 1.0846 5.1607 -1.8290

JOB |

Energies

Energy Value Units
SCF Done: -786.013394869 Eh
Zero-point correction 0.271811 Eh
Thermal correction to Energy 0.289306 Eh
Thermal correction to Enthalpy 0.290250 Eh
Thermal correction to Gibbs Free Energy 0.223251 Eh
Sum of electronic and zero-point Energies -785.741584 Eh
Sum of electronic and thermal Energies -785.724089 Eh
Sum of electronic and thermal Enthalpies -785.723145 Eh
Sum of electronic and thermal Free Energies -785.790144 Eh

Spin

S^2

S**2 before annihilation = 0.7772

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5951 0.9065 -3.5641 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7222 -97.7324 -106.7476 1.0846 5.1607 -1.8290

JOB |

Energies

Energy Value Units
SCF Done: -786.550552395 Eh

Energy Value Units
HF -786.5505524 Eh

Spin

S^2

S**2 before annihilation = 0.7772

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4769 0.9952 -3.5927 3.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1548 -98.7299 -107.2195 1.3700 5.0872 -1.5997

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