GENERAL INFO

Title: /140 140_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477050
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BIS
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: -959.283934228 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5335 4.2946 0.1653 5.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9820 -89.1742 -84.9985 -9.8259 -0.5173 -0.2593

JOB |

Energies

Energy Value Units
SCF Done: -959.283934228 Eh
Zero-point correction 0.217573 Eh
Thermal correction to Energy 0.234383 Eh
Thermal correction to Enthalpy 0.235327 Eh
Thermal correction to Gibbs Free Energy 0.163533 Eh
Sum of electronic and zero-point Energies -959.066362 Eh
Sum of electronic and thermal Energies -959.049551 Eh
Sum of electronic and thermal Enthalpies -959.048607 Eh
Sum of electronic and thermal Free Energies -959.120402 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5335 4.2946 0.1653 5.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9820 -89.1742 -84.9985 -9.8259 -0.5173 -0.2593

JOB |

Energies

Energy Value Units
SCF Done: -959.722818404 Eh

Energy Value Units
HF -959.7228184 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5275 4.1129 0.1549 5.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1769 -89.5451 -85.5502 -9.6811 -0.5147 -0.2518

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