GENERAL INFO

Title: /140 140_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477051
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: -959.283952003 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2862 4.5048 -0.0099 5.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2765 -88.9956 -84.9809 -9.9356 0.0603 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -959.283952003 Eh
Zero-point correction 0.217770 Eh
Thermal correction to Energy 0.233541 Eh
Thermal correction to Enthalpy 0.234486 Eh
Thermal correction to Gibbs Free Energy 0.169026 Eh
Sum of electronic and zero-point Energies -959.066182 Eh
Sum of electronic and thermal Energies -959.050411 Eh
Sum of electronic and thermal Enthalpies -959.049466 Eh
Sum of electronic and thermal Free Energies -959.114926 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2862 4.5048 -0.0099 5.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2765 -88.9956 -84.9809 -9.9356 0.0603 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -959.722815746 Eh

Energy Value Units
HF -959.7228157 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2891 4.3227 -0.0099 5.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4324 -89.3657 -85.5327 -9.7700 0.0603 0.0279

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