GENERAL INFO

Title: /128 128_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476795
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C7H15BIN2
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: -707.464286627 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9811 4.9118 -0.0047 6.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8945 -88.5294 -92.5447 9.0486 -2.6143 3.4569

JOB |

Energies

Energy Value Units
SCF Done: -707.464286627 Eh
Zero-point correction 0.214930 Eh
Thermal correction to Energy 0.230505 Eh
Thermal correction to Enthalpy 0.231450 Eh
Thermal correction to Gibbs Free Energy 0.162029 Eh
Sum of electronic and zero-point Energies -707.249356 Eh
Sum of electronic and thermal Energies -707.233781 Eh
Sum of electronic and thermal Enthalpies -707.232837 Eh
Sum of electronic and thermal Free Energies -707.302258 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9811 4.9118 -0.0047 6.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8944 -88.5294 -92.5447 9.0486 -2.6143 3.4569

JOB |

Energies

Energy Value Units
SCF Done: -707.917285985 Eh

Energy Value Units
HF -707.917286 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9859 4.6821 -0.0423 6.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6819 -88.9230 -93.3430 9.0270 -2.7648 3.4626

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